39207-65-3|2-Isobutyrylcyclohexanone| Ambeed

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Quality Control of [ 39207-65-3 ] Purity: 97% SDS Specification

COA

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Product Details of [ 39207-65-3 ]

CAS No. :	39207-65-3
Formula :	C₁₀H₁₆O₂
M.W :	168.23
SMILES Code :	O=C1C(C(C(C)C)=O)CCCC1
MDL No. :	MFCD00466185
InChI Key :	PFOYYSGBGILOQZ-UHFFFAOYSA-N
Pubchem ID :	11469301

Safety of [ 39207-65-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H319
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 39207-65-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	0
Fraction Csp3	0.8
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	48.47
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	34.14 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.78
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	1.93
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.97
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.	1.27
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	2.46
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.88

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.97
Solubility	1.82 mg/ml ; 0.0108 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.27
Solubility	0.902 mg/ml ; 0.00536 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	-1.97
Solubility	1.8 mg/ml ; 0.0107 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	No
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.	-5.96 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	1.0
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)	2.08

Application In Synthesis of [ 39207-65-3 ]

* 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 [ 39207-65-3 ]

[ 39207-65-3 ] Synthesis Path-Downstream 1~35

1
[ 670-80-4 ]
[ 79-30-1 ]
[ 39207-65-3 ]

References: [1]Synthesis,1989,p. 864 - 866.
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819.

2
[ 39207-65-3 ]
[ 19501-58-7 ]
4,5,6,7-tetrahydro-2-(4-methoxyphenyl)-3-isopropylindazole [ No CAS ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

3
[ 39207-65-3 ]
[ 1073-70-7 ]
4,5,6,7-tetrahydro-2-(4-chlorophenyl)-3-isopropylindazole [ No CAS ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

4
[ 39207-65-3 ]
[ 55277-54-8 ]

References: [1]Synthesis,1989,p. 864 - 866.
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819.

5
[ 96520-00-2 ]
[ 39207-65-3 ]

References: [1]Bulletin des Societes Chimiques Belges,1984,vol. 93,p. 1009 - 1018.

6
[ 39207-65-3 ]
[ 100-63-0 ]
[ 91266-46-5 ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

7
[ 39207-65-3 ]
[ 107-15-3 ]
C₂₂H₃₆N₂O₂ [ No CAS ]

References: [1]Canadian Journal of Chemistry,1973,vol. 51,p. 505 - 513.

8
[ 39207-65-3 ]
[ 2449-05-0 ]
N,N'-bis(benzyloxycarbonyl)-1-hydrazino-1-isobutyryl-cyclohexan-2-one [ No CAS ]
N,N'-bis(benzyloxycarbonyl)-1-hydrazino-1-isobutyryl-cyclohexan-2-one [ No CAS ]

References: [1]Synthesis,2005,p. 957 - 960.

9
[ 547-63-7 ]
[ 108-94-1 ]
[ 39207-65-3 ]

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 8742 - 8743.

10
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]
1-cyclohex-1-enyl isobutyrate [ No CAS ]

References: [1]Journal of the American Chemical Society,2007,vol. 129,p. 3490 - 3491.

11
[ 39207-65-3 ]
2-(4-chlorophenyl)-3-isopropylindazole [ No CAS ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

12
[ 39207-65-3 ]
2-(4-methoxyphenyl)-3-isopropylindazole [ No CAS ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

13
[ 39207-65-3 ]
1-methyl-2-phenyl-3-isopropylindazolium triflate [ No CAS ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

14
[ 39207-65-3 ]
[ 75379-01-0 ]

References: [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015.

15
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 4. Preparation of 3-hydroxy-l-isopropyl-5,6,7,8-tetrahydroisoquinoline-4- carbonitrile Intermediates.3-hydroxy- 1 -isopropyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile intermediates were prepared according to Scheme 3. These intermediate were also used as a substitute for 8-cyclopropyl-6- hydroxy-3,3-dimethyl-3,4-dihydro-lH-pyrano[3,4-c]pyridine-5-carbonitrile (3) in Scheme 1 to produce additional compounds of the invention.S heme 3:Step J: 2-isobutyrylcyclohexanone (12; R=R=H). A 250 mL three-neck round bottom flask equipped with a stirring bar was charged with cyclohexanone (4.91 g, 50 mmol) and 87 mL of dry toluene. The solution was purged with nitrogen and cooled to 0°C. With stirring, a solution of LiHMDS (1.0M soln. in methyl tert-butyl ether, 52.5 mL, 52.5 mmol) was added dropwise, and the reaction mixture was allowed to stir for 2 min at 0°C before isobutyryl chloride (2.66 g, 25 mmol) was added with vigorous stirring. After an additional 2 min at 0°C, the cold bath was removed and after 5 min, the reaction mixture was quenched with acetic acid (20 mL, 50percent AcOH/H20). After partitioning between H20 and ether, the organic layer was washed with brine, dried over anhy. Na2SC>4 and concentrated in vacuo. Flash column chromatography (30 percent ethyl acetate/petroleum ether) afforded 4.4 g of title compound as yellowish oil. MS (ES) M+H expected 169.1 , found 169.1. .H NMR (DMSO-dg) delta 16.36 (s, 1H), 2.85 - 2.96 (m, 1H), 2.38 (qd, J = 6.4, 1.1 Hz, 4H), 1.69 - 1.73 (m, 4H), 1.13 (s, 3H), 1.11 (s, 3H).

References: [1]Journal of the American Chemical Society,2009,vol. 131,p. 17980 - 17985.
[2]Patent: WO2012/171506,2012,A1 .Location in patent: Page/Page column 110.

16
[ 60-12-8 ]
[ 39207-65-3 ]
[ 1241621-67-9 ]
[ 103-48-0 ]

References: [1]Chemistry - An Asian Journal,2010,vol. 5,p. 941 - 945.

17
[ 870963-59-0 ]
[ 39207-65-3 ]
[ 1189582-81-7 ]

Yield	Reaction Conditions	Operation in experiment
12%	toluene-4-sulfonic acid; In toluene; at 90℃; for 3h;	Example 239 Methyl 4-[(3-(1-methylethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)methyl]benzoate A solution of <strong>[39207-65-3]2-(2-methylpropanoyl)cyclohexanone</strong> (433 mg, 2.58 mmol), methyl 4-(hydrazinyl methyl)benzoate (460 mg, 2.58 mmol), and p-toluenesulfonic acid (100 mg) in toluene (30 mL) was stirred at 90 °C for 3 hours. The solvent was evaporated off under reduced pressure, and t he residue was purified by preparative HPLC to give the titled compound (100 mg, yield 12percent). MS Calcd.: 312; MS Found: 313(M+H). 1 H NMR (400 MHz, CDCl3) delta ppm 1.31 (d, J = 7.2 Hz, 6H), 1.71-1.78 (m, 4H), 2.40 (t, J = 7.2 Hz, 2H), 2.52 (t, J = 7.2 Hz, 2H), 2.97-3.04 (m, 1H), 3.92 (s, 3H), 5.25 (s, 2H), 7.11-7.13 (m, 2H), 7.98-8.00 (m, 2H).

References: [1]Patent: EP2269990,2011,A1 .Location in patent: Page/Page column 222.

18
[ 39207-65-3 ]
[ 6046-93-1 ]
C₂₀H₃₀CuO₄ [ No CAS ]

References: [1]Journal of Organic Chemistry,2012,vol. 77,p. 7646 - 7651.

19
[ 39207-65-3 ]
[ 107-91-5 ]
[ 371930-42-6 ]

Yield	Reaction Conditions	Operation in experiment
	With diethylamine; In ethanol; at 20℃; for 72h;	Step K: 3-hydroxy-l-isopropyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (13; R=R=H). To a solution of 2-isobutyrylcyclohexanone (12; 4.33 g, 25.76 mmol) and 2-cyanoacetamide (2.17 g, 25.76 mmol) in 26 mL of EtOH was added diethylamine (2.7 mL, 25.76 mmol). The reaction mixture was stirred at room temperature for 72 hours until LC-MS indicated the complete formation of the product. The reaction mixture was then heated to reflux and enough EtOH was added to make a clear solution. After cooling back to room temperature, the desired product and its regioisomer were precipitated out from EtOH solution. After vacuum filtration and air-dry, 4.1 g of the title compound together with its regioisomer were obtained as a mixture of white solid and used without further purification in the next step. MS (ES) M+H expected 217.1 , found 217.1.

References: [1]Patent: WO2012/171506,2012,A1 .Location in patent: Page/Page column 110-111.

20
[ 35718-08-2 ]
[ 39207-65-3 ]
[ 1446518-30-4 ]

References: [1]Organic Letters,2013,vol. 15,p. 3778 - 3781.
[2]Organic Letters,2015,vol. 17,p. 3926 - 3929.

21
[ 39207-65-3 ]
[ 1446518-54-2 ]

References: [1]Organic Letters,2013,vol. 15,p. 3778 - 3781.

22
[ 39207-65-3 ]
[ 1446518-79-1 ]

References: [1]Organic Letters,2013,vol. 15,p. 3778 - 3781.

23
[ 39207-65-3 ]
3-(8-methylnonoyl)tetronic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819.

24
[ 39207-65-3 ]
[ 5963-14-4 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819.

25
[ 39207-65-3 ]
[ 107-91-5 ]
[ 371930-42-6 ]

Yield	Reaction Conditions	Operation in experiment
59%	With piperidine; In ethanol; at 20℃;	To a solution of 2-isobutyrylcyclohexanone (13g, 0.0772 mol) in ethanol (250 mL) were added 2-cyano acetamide (6.5 g, 0.0772 mol) and catalytic amount of piperidine (3 mL) at RT. After completion of the reaction (by LCMS), the precipitated solids were collected by filtration and dried under vacuum. It was slurred with ethyl acetate to afford (10 g, 59percent) of the titled compound as white solid. 1H NMR (400MHz, DMSO-d6) delta 11.87 (s, 1 H), 3.17-3.10 (m, 1 H), 2.74 (s, 2H), 2.50-2.47 (m, 2H), 1.66 (s, 4H), 1.19-1.17 (d, J = 7.0 Hz, 6H).

References: [1]Patent: WO2014/117919,2014,A1 .Location in patent: Page/Page column 39.

26
[ 39207-65-3 ]
[ 99850-76-7 ]

References: [1]Monatshefte fur Chemie,2013,vol. 144,p. 183 - 190.

27
[ 39207-65-3 ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]

References: [1]Monatshefte fur Chemie,2013,vol. 144,p. 183 - 190.

28
[ 39207-65-3 ]
C₂₃H₃₄O₄ [ No CAS ]

References: [1]Organic Letters,2015,vol. 17,p. 3926 - 3929.

29
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water; at 60 - 70℃; for 1h;	General procedure: All of the reagents used for syntheses were purchased from Sigma?Aldrich and were analytical grade. To synthesize the Ln(CA)3·2H2O compounds, at first, a water?ethanol (1:1) solution of LnCl3·6H2O was added to an ethanol solution of CA. Then, the 3-N NaOH water solution was dropwise added to the prepared mixture of the lanthanide chloride and CA at heating in a water bath (at 60?70°C) for approximately one hour. A molar ratio of the reagents CA: lanthanide chloride: NaOH was equal to 3:1:3.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

30
[ 66-71-7 ]
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*1,10-phenanthroline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

31
[ 3248-05-3 ]
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*4,7-dimethylphenanthroline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

32
[ 1660-93-1 ]
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*3,4,7,8-tetramethylphenanthroline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

33
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
[ 1662-01-7 ]
Eu(iButCHex)₃*4,7-diphenylphenanthroline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

34
[ 366-18-7 ]
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*2,2'-bipyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

35
[ 66-71-7 ]
terbium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Tb(iButCHex)₃*1,10-phenanthroline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water;	General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.

References: [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 314,p. 14 - 21.

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Technical Information

• Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • Halogenation • Heat of Combustion • 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-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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CAS No.: 39207-65-3

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CAS No.: 39207-65-3

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