104618-32-8|2-(4-Oxocyclohexyl)isoindoline-1,3-dione| Ambeed

Structure of 104618-32-8

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Quality Control of [ 104618-32-8 ] Purity: 97% SDS Specification

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Product Details of [ 104618-32-8 ]

CAS No. :	104618-32-8
Formula :	C₁₄H₁₃NO₃
M.W :	243.26
SMILES Code :	O=C1N(C2CCC(CC2)=O)C(C3=C1C=CC=C3)=O
MDL No. :	MFCD00158659
InChI Key :	PWUJQPNLEZZILN-UHFFFAOYSA-N
Pubchem ID :	11998391

Safety of [ 104618-32-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H317
Precautionary Statements:	P280

Computational Chemistry of [ 104618-32-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	18
Num. arom. heavy atoms	6
Fraction Csp3	0.36
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	68.84
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	54.45 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.98
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.54
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.41
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.04
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.29
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.5
Solubility	0.771 mg/ml ; 0.00317 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.29
Solubility	1.24 mg/ml ; 0.0051 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.39
Solubility	0.0982 mg/ml ; 0.000404 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.69 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.64

Application In Synthesis of [ 104618-32-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 104618-32-8 ]

[ 104618-32-8 ] Synthesis Path-Downstream 1~35

1
[ 2863-98-1 ]
[ 104618-32-8 ]
[ 147009-18-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; In acetic acid;	4-Cyanophenyl hydrazine hydrochloride (4.41 g, 0.026 mole) was dissolved in acetic acid (100 ml) and sodium acetate (2 g) was added. 4-Phthalimido cyclohexanone (6.4 g, 0.026 mole) was added and the mixture heated under reflux overnight. The solvent was removed in vacuo and the residue triturated with methanol to give 3-phthalimido-6-cyano-1,2,3,4-tetrahydrocarbazole as a beige solid, (5.3 g).

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.
[2]Patent: EP603432,1994,A1 .

2
[ 104618-31-7 ]
[ 104618-32-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide; In ethyl acetate; at 5 - 20℃;pH 7 - 8;	EXAMPLE 1: 4- (Phthalimido) -cyclohexanone [0034] 4- (Phthalimido) -cyclohexanol (146 g) was mixed with AcOEt (1000 mL) , after which and NaBr (8 g) and TEMPO(0.5 g) was added. 1000 mL of NaClO (10 %) was added in portions and the reaction mixture was adjusted using NaHCtheta3 to pH 7- 8 to maintain the temperature between 5 and 20 0C. After the reaction was completed, the aqueous layer was separated and the organic layer was washed with brine (400 mL) and dried over Na2SO4. The solvent was removed under reduced pressure to give the product as white solid (95 % yield) .
92.4%	With potassium dichromate; sulfuric acid; In chloroform; water; at 25℃; for 4h;	190gms(0.7755mole) 4-phthalimido cyclohexanol are dissolve in 1480ml chloroform.Add solution of H2SO4 (435.87gm, 4.4476mole cone. H2SO4 was added in 900 mlwater). Cool mass to 25C,add lot wise 180.5gm(0.6139mole) potassium dichromate inone hour. Stir mass for three hours, add 900 ml water and separate organic phase.Organic phase was washed with water and 2% NaHCO3 solution, after drying andconcentration of extracts product was isolated by adding methanol and water mixture.YIELD: 175g(92.4%)PURITY: 96.01%.
88%	With pyridinium chlorochromate; In dichloromethane; at 20℃; for 26h;	The title compound from Step A above (28 g, 114 mmol) was dissolved in dichloromethane (990 mL) and pyridinium chlorochromate (33.6 g, 157 mmol) was added in portions. The reaction mixture was stirred at room temperature for 8 h. Then another batch of pyridinium chlorochromate (10.4 g, 48.6 mmol) was added in portions and stirring at room temperature was continued for 18 h. The reaction mixture was filtered through a pad of Celite and the Celite pad was washed with dichlormethane (400 mL). The combined filtrate was concentrated under reduced pressure and the residue was purified by chromatography on silica using ethyl acetate/n-heptane (60/40) as a mobile phase to afford the title compound as a white solid (24.62 g, 88%)1H-NMR (400 MHz, CDCl3): delta=2.17-2.24 (m, 2H), 2.60-2.71 (m, 4H), 2.80-2.90 (m, 2H), 4.78 (tt, 1H), 7.84-7.88 (m, 2H), 7.97-8.02 (m, 2H)

2.01 g (65%)	With pyridinium chlorochromate; In dichloromethane;	Step 2 A solution of <strong>[104618-31-7]2-(4-hydroxycyclohexyl)-1H-isoindole-1,3(2H)-dione</strong> (3.10 g, 12.6 mmol) in CH2Cl2 (25.0 mL) was added to a slurry of PCC (4.10 g, 19.0 mmol) in CH2Cl2 (15.0 mL) and stirred at room temperature for 3.5 hours. The reaction was diluted with Et2O (60.0 mL), decanted and the residue swirled with Et2O (2*40.0 mL). The combined ether layers were filtered through florisil and concentrated in vacuo to dryness, and the residue was recrystallized from ethyl acetate/hexane to give 2.01 g (65%) of 2-(4-oxocyclohexyl)-1H-isoindole-1,3(2H)-dione as colorless needles: mp 140.3-142.1 C.; 1H NMR (400 MHz, CDCl3) delta7.84, 7.74, 4.64, 2.72, 2.54, 2.09; 13C NMR (100 MHz, CDCl3) delta208.9, 168.1, 134.1, 131.9, 123.3, 48.4, 39.9, 28.6; IR (mull) 3062, 3031, 2958, 2949, 2919, 2885, 1775, 1762, 1721, 1708, 1611, 1465, 1436, 1419, 1393, 1379, 719 cm-1; HRMS (FAB) calcd for C14H14NO3: 244.0974, found 244.0976; Anal. Calcd for C-14H14NO3: C, 69.12; H, 5.39; N, 5.76. Found: C, 68.87; H, 5.47; N, 5.73.
	With pyridinium chlorochromate; In diethyl ether; dichloromethane;	A solution of 4-phthalimido cyclohexanol (7.1 g, 0.029 mole) in dichloromethane (250 ml) was treated with pyridinium chlorochromate (8.6 g, 0.04 mole) and the resulting dark mixture was stirred at room temperature overnight. Diethyl ether (50 ml) was added and the mixture filtered through keiselguhr. The filtrate was concentrated in vacuo and the residue purified by column chromatography (SiO2; CHCl3 /EtOAc) to give 4-phthalimido cyclohexanone as a white solid (6.4 g).
	With pyridinium chlorochromate; In diethyl ether; dichloromethane;	A solution of 4-phthalimido cyclohexanol (7.1 g, 0.029 mole) in dichloromethane (250 ml) was treated with pyridinium chlorochromate (8.6 g, 0.04 mole) and the resulting dark mixture was stirred at room temperature overnight. Diethyl ether (50 ml) was added and the mixture filtered through keiselguhr. The filtrate was concentrated in vacuo and the residue purified by column chromatography (SiO2; CHCl3/EtOAc) to give 4-phthalimido cyclohexanone as a white solid (6.4 g).
	With potassium dichromate; sulfuric acid; In chloroform; water;	(b) 4-(Phthalimido)-cyclohexanone 95 g (0.388 Mol) of 4-(phthalimido)cyclohexanol are dissolved in 600 ml of chloroform and, after the addition of 450 ml of water and 120 ml of sulfuric acid, 90 g (0.3 Mol) of potassium dichromate are added in batches. The internal temperature of the mixture is maintained at between 25 and 30 C. by slight cooling. The mixture is stirred for a further 3 hours, then the chloroform phase is separated of and the mixture extracted twice more with chloroform. After drying and concentration of the extracts 82 g (86.9% of theory) are obtained.
	With chromic acid; In acetone; at 5 - 10℃;	Preparation of 2-amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole via 4-(phthalimido)-cyclohexanone; 1.0 Kg of <strong>[104618-31-7]4-(phthalimido)-cyclohexanol</strong> was added in 20.0 L of acetone at 250C to 350C. The reaction mixture was cooled to 50C to 100C and treated with chromic acid solution. 0.2 L of isopropanol was added and stirred for 30 min. The reaction mixture was filtered and washed with acetone (1.0 L). The filtrate was treated with 0.4 kg sodium bicarbonate at 250C to 350C and stirred for 1 h. The reaction mass was again filtered, washed with acetone (1.0 L). Excess of acetone was distilled under vacuum. The residue was treated with 0.5 L ethanol followed by distillation of ethanol under vacuum. The reaction mass was cooled and treated with 3.36 L ethanol at 450C to 250C while gradual cooling. The reaction mixture was further cooled to 150C to 200C and treated with 0.22 L of bromine and 0.43 Kg of thiourea under stirring for 1 h. The reaction mixture was heated to reflux at 750C to 780C for 6 hrs. The reaction mixture was cooled and stirred for 1 hr at 50C to 100C. The product was isolated by centrifuge, washing with ethanol 0.66 L and drying under vacuum at 500C to 550C. (yield: 0.70 Kg).

References: [1]Patent: WO2010/78250,2010,A1 .Location in patent: Page/Page column 12.
[2]Patent: WO2006/3677,2006,A1 .Location in patent: Page/Page column 10; 16.
[3]Patent: US2011/280808,2011,A1 .Location in patent: Page/Page column 62.
[4]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.
[5]Patent: US2003/100596,2003,A1 .
[6]Patent: US5827871,1998,A .
[7]Patent: EP603432,1994,A1 .
[8]Patent: US4731374,1988,A .
[9]Patent: WO2008/41240,2008,A1 .Location in patent: Page/Page column 16-17.

3
[ 104618-32-8 ]
(4-decylphenyl)hydrazine hydrochloride [ No CAS ]
[ 171783-45-2 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

4
[ 104618-32-8 ]
[ 3471-32-7 ]
[ 147009-21-0 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

5
[ 99337-98-1 ]
[ 104618-32-8 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

6
[ 19501-58-7 ]
[ 104618-32-8 ]
[ 147009-21-0 ]

Yield	Reaction Conditions	Operation in experiment
97%	In ethanol; for 2.5h;Reflux;	A solution of <strong>[104618-32-8]N-(4-oxocyclohexyl)phthalimide</strong> (14, 5.00 g, 21 mmol, 1 eq.) and 4-methoxyphenylhydrazine hydrochloride (3.59 g, 21 mmol, 1 eq.) in dry ethanol (100 mL) was heated at reflux for 2.5 h. After cooling down to room temperature, the precipitate was filtrated off and washed with ethanol 96% (3 * 10 mL). The solid was dried under reduced pressure and freeze-dried overnight. Rf = 0.66 (cyclohexane/ethyl acetate/dimethylethylamine 5:5:0.2). Colorless solid, mp 222-223 C, yield 6.88 g (97%). Purity (HPLC): 84.1% (tR = 22.2 min). C21H18N2O3 (346.4 g/mol). Exact mass (APCI): m/z = 347.1389 (calcd. 347.1390 for C21H19N2O3 [M + H+]). 1H NMR (400 MHz, DMSO-D6): delta (ppm) = 2.03-2.11 (m, 1H, 2-H), 2.67 (tt, J = 12.3/6.4 Hz, 1H, 2-H), 2.80-2.98 (m, 3H, 1-CH2, 4-H), 3.20-3.28 (m, 1H, 4-H), 3.71 (s, 3H, OCH3), 4.43-4.52 (m, 1H, 3-H), 6.65 (dd, J = 8.7/2.4 Hz, 1H, 7-H), 6.82 (d, J = 2.4 Hz, 1H, 5-H), 7.15 (d, J = 8.7 Hz, 1H, 8-H), 7.84-7.91 (m, 4H, 4-Hphth, 5-Hphth, 6-Hphth, 7-Hphth), 10.61 (s, 1H, NH). 13C NMR (101 MHz, DMSO-D6): delta (ppm) = 22.6 (1C, C-1), 24.7 (1C, C-4), 26.5 (1C, C-2), 47.8 (1C, C-3), 55.3 (1C, OCH3), 99.7 (1C, C-5), 106.3 (1C, C-4a), 109.9 (1C, C-7), 111.2 (1C, C-8), 123.0 (2C, C-4phth, C-7phth), 127.2 (1C, C-4b), 131.3 (1C, C-8a), 131.5 (2C, C-3aphth, C-7aphth), 134.2 (1C, C-9a), 134.4 (2C, C-5phth, C-6phth), 153.0 (1C, C-6), 167.9 (2C, C=O). FTIR (neat): ? (cm-1) = 3425 (w, N-H), 3379 (w, C-H, arom), 2924 (w, C-H, aliph), 1697 (s, C=O), 1597 (w, C-C, arom).
	In ethanol;	EXAMPLE 3 3-Amino-6-methoxy-1,2,3,4-tetrahydrocarbazole hydrochloride Reaction of 4-methoxyphenyl hydrazine hydrochloride (0.87 g, 5.0 mmol) with 4-phthalimido-cyclohexanone (1.22 g, 5.0 mmol) in ethanol (20 ml) heated under reflux for 2 hr, followed by cooling and removal of the precipitated solid by filtration gave 3-phthalimido-6-methoxy-1,2,3,4-tetrahydrocarbazole (1.62 g).
	In ethanol;	Example 3 3-Amino-6-methoxy-1,2,3,4-tetrahydrocarbazole hydrochloride Reaction of 4-methoxyphenyl hydrazine hydrochloride (0.87 g, 5.0 mmol) with 4-phthalimido-cyclohexanone (1.22 g, 5.0 mmol) in ethanol (20 ml) heated under reflux for 2 hr, followed by cooling and removal of the precipitated solid by filtration gave 3-phthalimido-6-methoxy-1,2,3,4-tetrahydrocarbazole (1.62 g).

In ethanol;

Example 3 3-Amino-6-methoxy-1,2,3,4-tetrahydrocarbazole hydrochloride Reaction of 4-methoxyphenyl hydrazine hydrochloride (0.87g, 5.0 mmol) with 4-phthalimido-cyclohexanone (1.22g, 5.0 mmol) in ethanol (20 ml) heated under reflux for 2 hr, followed by cooling and removal of the precipitated solid by filtration gave 3-phthalimido-6-methoxy-1,2,3,4-tetrahydrocarbazole (1.62g).

References: [1]European Journal of Medicinal Chemistry,2018,vol. 143,p. 1436 - 1447.
[2]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1469 - 1479.
[3]Patent: US5464864,1995,A .
[4]Patent: US5827871,1998,A .
[5]Patent: EP603432,1994,A1 .

7
[ 104618-32-8 ]
[ 76300-15-7 ]
cis-adamantane-2-spiro-3'-8'-phthalimido-1',2',4'-trioxaspiro[4.5]decane [ No CAS ]

References: [1]Journal of Organic Chemistry,2004,vol. 69,p. 6470 - 6473.

8
[ 17356-08-0 ]
[ 104618-32-8 ]
[ 104618-33-9 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; In ethanol; at 5 - 78℃; for 8h;	Preparation of 2-amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole via 4-(phthalimido)-cyclohexanone; 1.0 Kg of 4-(phthalimido)-cyclohexanol was added in 20.0 L of acetone at 250C to 350C. The reaction mixture was cooled to 50C to 100C and treated with chromic acid solution. 0.2 L of isopropanol was added and stirred for 30 min. The reaction mixture was filtered and washed with acetone (1.0 L). The filtrate was treated with 0.4 kg sodium bicarbonate at 250C to 350C and stirred for 1 h. The reaction mass was again filtered, washed with acetone (1.0 L). Excess of acetone was distilled under vacuum. The residue was treated with 0.5 L ethanol followed by distillation of ethanol under vacuum. The reaction mass was cooled and treated with 3.36 L ethanol at 450C to 250C while gradual cooling. The reaction mixture was further cooled to 150C to 200C and treated with 0.22 L of bromine and 0.43 Kg of thiourea under stirring for 1 h. The reaction mixture was heated to reflux at 750C to 780C for 6 hrs. The reaction mixture was cooled and stirred for 1 hr at 50C to 100C. The product was isolated by centrifuge, washing with ethanol 0.66 L and drying under vacuum at 500C to 550C. (yield: 0.70 Kg).

References: [1]Patent: WO2008/41240,2008,A1 .Location in patent: Page/Page column 16-17.

9
[ 104618-32-8 ]
[ 171783-42-9 ]

References: [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1469 - 1479.
[2]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

10
[ 104618-32-8 ]
Trifluoro-methanesulfonic acid 6-amino-6,7,8,9-tetrahydro-5H-carbazol-3-yl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1469 - 1479.

11
[ 104618-32-8 ]
3-Amino-6-methoxy-1,2,3,4-tetrahydrocarbazole hydrochloride [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1469 - 1479.

12
[ 104618-32-8 ]
[ 215601-89-1 ]

References: [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1469 - 1479.

13
[ 22509-74-6 ]
[ 104618-32-8 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.
[2]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.
[3]Patent: US2011/280808,2011,A1 .
[4]Journal of the American Chemical Society,2011,vol. 133,p. 18534 - 18537.

14
[ 27489-62-9 ]
[ 104618-32-8 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

15
[ 104618-32-8 ]
[ 64226-27-3 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

16
[ 104618-32-8 ]
6-Hexyloxy-2,3,4,9-tetrahydro-1H-carbazol-3-ylamine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

17
[ 104618-32-8 ]
(+/-)-3-amino-6-(n-nonyloxy)-1,2,3,4-tetrahydrocarbazole [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

18
[ 104618-32-8 ]
2-(6-Hexyloxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-isoindole-1,3-dione [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

19
[ 104618-32-8 ]
[ 1026568-44-4 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

20
[ 104618-32-8 ]
3-amino-6-n-decyl-1,2,3,4-tetrahydrocarbazole [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 314 - 322.

21
[ 6850-65-3 ]
[ 104618-32-8 ]

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.

22
[ 104618-32-8 ]
[ 147008-87-5 ]

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.

23
[ 104618-32-8 ]
[ 147009-19-6 ]

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.

24
[ 104618-32-8 ]
[ 147009-20-9 ]

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.

25
[ 104618-32-8 ]
BRL 56905 hydrochloride [ No CAS ]

References: [1]Journal of medicinal chemistry,1993,vol. 36,p. 1918 - 1919.

26
[ 104618-32-8 ]
[ 202058-46-6 ]

Yield	Reaction Conditions	Operation in experiment
75.2%	With bromine;aluminum (III) chloride; In methanol; ethyl acetate; at 0℃; for 0.166667 - 0.25h;Product distribution / selectivity;	(B) 15gm (0.0617mole) <strong>[104618-32-8]4-phthalimido cyclohexanone</strong> was dissolve in 150ml Ethylacetate. Cool the mass to 0C. Add Br2 solution (9.8gm Bra in 25ml of methanol) and0.25gm of Aids under stirring. Stop stirring and allow initiating bromination and findingclear solution then add remaining quantity of Br2 solution and stir for 10-15mins. Washthe reaction mass with 75ml 2% NaS2O3 solution then wash organic phase with 75ml8%NaHCO3. Then in last wash it with brine solution. Collect organic masses andevaporate it under vacuum. Dry it at 50C for 2-3hrs.YIELD: 15gms(75.2%)
62.8%	With bromine;aluminum (III) chloride; In methanol; at 40℃; for 0.166667 - 0.25h;Product distribution / selectivity;	(A) 15gm (0.061 Tmole) <strong>[104618-32-8]4-phthalimido cyclohexanone</strong> was dissolve in 150ml methanol.Heat the mass to 40C. Add Br2 solution (9.8gm Br2 in 25ml of methanol) and 0.25gm ofAids under stirring. Stop stirring and allow initiating bromination and finding clearsolution then add remaining quantity of Br2 solution and stir for 10-15mins. Add 10mlwater and stir for lOmins more. Then filter the white solids obtain .Dry it at 50C for 2-3hrs.YIELD: 12.5gm(62.8%)
	With bromine;aluminum (III) chloride; In dichloromethane; at 0℃; for 0.166667 - 0.25h;Product distribution / selectivity;	100gm(0.4115mole) <strong>[104618-32-8]4-phthalimido cyclohexanone</strong> was dissolve in 1000ml dichloromethane. Cool the mass to 0C. Add 25ml Br2 solution (65.8gm Bra in 100ml of dichloromethane) and O.Sgm anhydrous AlCls under stirring. Stop stirring and allow initiating bromination and finding clear solution then add remaining quantity of Br2 solution and stirr for 10-15 min. Wash the reaction mass with 250ml 2% NaS2O3 solution then wash organic phase with 250ml 8%NaHCO3. Collect organic phase and add 46gm (0.6052mole) thiourea, 34gm (0.4047mol) NaHCO3 and 350ml methanol. Reflux reaction mass for 2-3 hrs. Distill off dichloromethane and methanol. Add 690ml DM water in residue. Filter the product and purified wet product by hot methanol. YIELD: 110em(89%}

References: [1]Patent: WO2006/3677,2006,A1 .Location in patent: Page/Page column 10; 17.
[2]Patent: WO2006/3677,2006,A1 .Location in patent: Page/Page column 10; 17.
[3]Patent: WO2006/3677,2006,A1 .Location in patent: Page/Page column 10; 17.

27
[ 2759-28-6 ]
[ 104618-32-8 ]
2-[4-(4-benzyl-1-piperazinyl)cyclohexyl]-1H-isoindole-1,3(2H)-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium tris(acetoxy)borohydride; acetic acid; In 1,1-dichloroethane;	A. 2-[4-(4-Benzyl-1-piperazinyl)cyclohexyl]-1H-isoindole-1,3(2H)-dione To a solution of <strong>[104618-32-8]2-(4-oxocyclohexyl)-1H-isoindole-1,3(2H)dione</strong> (3.78 g, 15.5 mmol), which was prepared according to the literature (J. Med. Chem., 1993, 1918), 1-benzylpiperazine (2.99 g/17.1 mmol) and AcOH (1.00 ml/17.1 mmol) in dichloroethane (50 ml) was added sodium triacetoxyborohydride (6.57 g/31.0 mmol) and the mixture was stirred for 2 days. The reaction mixture was poured into water (50 ml) and the mixture was extracted with dichloromethane (100 ml). The extract was washed with brine (50 ml), dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by column chromatography (NH2 gel/dichloromethane) to give a colorless oil (5.00 g/89%). 1H NMR (CDCl13) delta 7.86-7.65 (m, 4H), 7.35-7.28 (m, 5H), 4.25-4.10 (m, 1H), 3.52 (s, 2H), 2.73-2.40 (m, 8H), 2.20-2.08 (m, 1H), 1.80-1.35 (m, 8H) ppm.

References: [1]Patent: US2001/46993,2001,A1 .

28
[ 622-88-8 ]
[ 104618-32-8 ]
3-phthalimido-6-bromo-1,2,3,4-tetrahydrocarbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In butan-1-ol;	EXAMPLE 4 3-Amino-6-bromo-1,2,3,4-tetrahydrocarbazole hydrochloride Reaction of 4-bromophenylhydrazine hydrochloride (4.0 g, 18.1 mmol) with 4-phthalimido-cyclohexanone (4.39 g, 18.1 mmol) in refluxing n-butanol for 20 min, followed by cooling, filtration, and evaporation of the filtrate to dryness yielded 3-phthalimido-6-bromo-1,2,3,4-tetrahydrocarbazole as an orange solid (7.45 g).
	In butan-1-ol;	Example 4 3-Amino-6-bromo-1,2,3,4-tetrahydrocarbazole hydrochloride Reaction of 4-bromophenylhydrazine hydrochloride (4.0g, 18.1 mmol) with 4-phthalimido-cyclohexanone (4.39g, 18.1 mmol) in refluxing n-butanol for 20 min, followed by cooling, filtration, and evaporation of the filtrate to dryness yielded 3-phthalimido-6-bromo-1,2,3,4-tetrahydrocarbazole as an orange solid (7.45g).

References: [1]Patent: US5464864,1995,A .
[2]Patent: EP603432,1994,A1 .

29
4-(N-methylsulphonamidomethyl) phenyl hydrazine hydrochloride [ No CAS ]
[ 104618-32-8 ]
3-amino-6-(N-methylsulphonamidomethyl)-1,2,3,4-tetrahydrocarbazole oxalate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With oxalic acid;	EXAMPLE 11 3-Amino-6-(N-methylsulphonamidomethyl)-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (0.42 g) with 4-(N-methylsulphonamidomethyl) phenyl hydrazine hydrochloride (0.44 g), and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.15 g), mp 218-222 C. dec.
	With oxalic acid;	Example 11 3-Amino-6-(N-methylsulphonamidomethyl)-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (0.42 g) with 4-(N-methylsulphonamidomethyl) phenyl hydrazine hydrochloride (0.44 g), and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.15 g), mp 218-222 C. dec.
	With oxalic acid;	Example 11 3-Amino-6-(N-methylsulphonamidomethyl)-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (0.42 g) with 4-(N-methylsulphonamidomethyl) phenyl hydrazine hydrochloride (0.44 g), and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.15 g), mp 218-222C dec.

References: [1]Patent: US5464864,1995,A .
[2]Patent: US5827871,1998,A .
[3]Patent: EP603432,1994,A1 .

30
[ 76014-12-5 ]
[ 104618-32-8 ]
3-amino-6-n-butyloxy-1,2,3,4-tetrahydrocarbazole oxalate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With oxalic acid;	EXAMPLE 14 3-Amino-6-n-butyloxy-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (1.12 g) with 4-n-butyloxyphenyl hydrazine hydrochloride (1.00 g) and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.47 g), mp 227-229 C.
	With oxalic acid;	Example 14 3-Amino-6-n-butyloxy-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (1.12 g) with 4-n-butyloxyphenyl hydrazine hydrochloride (1.00 g) and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.47 g), mp 227-229 C.
	With oxalic acid;	Example 14 3-Amino-6-n-butyloxy-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (1.12 g) with 4-n-butyloxyphenyl hydrazine hydrochloride (1.00 g) and subsequent deprotection by the method described in example 3, gave the title compound free base. This was treated with oxalic acid to give the oxalate salt (0.47 g), mp 227 - 229C.

References: [1]Patent: US5464864,1995,A .
[2]Patent: US5827871,1998,A .
[3]Patent: EP603432,1994,A1 .

31
[ 40566-85-6 ]
[ 104618-32-8 ]
3-Amino-6-methoxycarbonyl-1,2,3,4-tetrahydrocarbazole oxalate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 8 3-Amino-6-methoxycarbonyl-1,2,3,4-tetrahydrocarbazole oxalate Reaction of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (0.37 g) with 4-ethoxycarbonylphenylhydrazine hydrochloride (0.33 g), and subsequent deprotection by the method described in example 3, gave the title compound free base. This was converted to the oxalate salt (0.11 g), mp 230-240C dec.

References: [1]Patent: EP603432,1994,A1 .

32
[ 17356-08-0 ]
[ 104618-32-8 ]
[ 916334-22-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With iodine; In isopropyl alcohol; for 24h;Heating / reflux;	Example 1 Preparation of 2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole hydroiodide: (8) 1000 g of 4-(Phthalimido)cyclohexanone, 1150 g of Iodine, 690 g of Thiourea and 13 liters of 2-Propanol are added to the round bottom assembly at room temperature. The resulting solution is refluxed with stirring for 24 hours and then cooled to room temperature and filtered. The wet cake is stirred with 10 liters of water at room temperature for 1 hour. The solid is filtered, washed with 2 liters of water and dried in a vacuum oven for 8-10 hours at 65C to give 1.55 kg of compound (8). Yield: 92% HPLC Purity : 96-98 % Mp : 308-310C

References: [1]Patent: EP1731514,2006,A1 .Location in patent: Page/Page column 6.

33
[ 619-67-0 ]
[ 104618-32-8 ]
[ 157983-25-0 ]

Yield	Reaction Conditions	Operation in experiment
	In acetic acid;	(a) A mixture of <strong>[104618-32-8]4-phthalimidocyclohexanone</strong> (2.43 g) and 4-hydrazinobenzoic acid (1.52 g) were combined in acetic acid and boiled for 12 hours. The precipitate was filtered and washed with acetic acid (310 ml) and diethyl ether (310 ml) to give 6-carboxy-3-phthalimido-1,2,3,4-tetrahydrocarbazole (1.50 g) m.p. 345-348 C.

References: [1]Patent: US5612331,1997,A .

34
[ 850147-87-4 ]
[ 104618-32-8 ]
tert-butyl trans-1-benzyl-2-oxo-5-(N-phthaloylamino)cycloheptanecarboxylate [ No CAS ]

References: [1]Journal of the American Chemical Society,2009,vol. 131,p. 6614 - 6617.

35
[ 35059-50-8 ]
[ 104618-32-8 ]
C₂₀H₂₃NO₅ [ No CAS ]

References: [1]Journal of the American Chemical Society,2009,vol. 131,p. 6614 - 6617.

Historical Records

Technical Information

• Acyl Group Substitution • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 104618-32-8 ]

Amides

A121585 [1029691-06-2]

2-(3-Oxocyclopentyl)isoindoline-1,3-dione

Similarity: 0.95

A753886 [423116-18-1]

2-(4-Oxocyclohexylmethyl)isoindole-1,3-dione

Similarity: 0.91

A103424 [104618-31-7]

2-(4-Hydroxycyclohexyl)isoindoline-1,3-dione

Similarity: 0.86

A188780 [24686-78-0]

1-Benzoylpiperidin-4-one

Similarity: 0.85

A162523 [5428-09-1]

2-Allylisoindoline-1,3-dione

Similarity: 0.85

Ketones

A121585 [1029691-06-2]

2-(3-Oxocyclopentyl)isoindoline-1,3-dione

Similarity: 0.95

A753886 [423116-18-1]

2-(4-Oxocyclohexylmethyl)isoindole-1,3-dione

Similarity: 0.91

A188780 [24686-78-0]

1-Benzoylpiperidin-4-one

Similarity: 0.85

A667784 [3416-57-7]

2-(2-Oxopropyl)isoindoline-1,3-dione

Similarity: 0.82

A112260 [154195-30-9]

1-Benzylazepane-2,5-dione

Similarity: 0.81

Related Parent Nucleus of
[ 104618-32-8 ]

Indolines

A121585 [1029691-06-2]

2-(3-Oxocyclopentyl)isoindoline-1,3-dione

Similarity: 0.95

A753886 [423116-18-1]

2-(4-Oxocyclohexylmethyl)isoindole-1,3-dione

Similarity: 0.91

A103424 [104618-31-7]

2-(4-Hydroxycyclohexyl)isoindoline-1,3-dione

Similarity: 0.86

A110961 [550-44-7]

2-Methylisoindoline-1,3-dione

Similarity: 0.85

A162523 [5428-09-1]

2-Allylisoindoline-1,3-dione

Similarity: 0.85

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CAS No.: 104618-32-8

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