84851-56-9|Methyl 4-(1-hydroxyethyl)benzoate| Ambeed

Structure of 84851-56-9

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Quality Control of [ 84851-56-9 ] Purity: 95% SDS Specification

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Product Details of [ 84851-56-9 ]

CAS No. :	84851-56-9
Formula :	C₁₀H₁₂O₃
M.W :	180.20
SMILES Code :	O=C(OC)C1=CC=C(C(O)C)C=C1
MDL No. :	MFCD00216476
InChI Key :	KAXLTAULVFFCNL-UHFFFAOYSA-N
Pubchem ID :	586417

Safety of [ 84851-56-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 84851-56-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.3
Num. rotatable bonds	3
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	48.66
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	46.53 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.09
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	1.85
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.2
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.	1.67
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	1.74
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.71

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.27
Solubility	0.976 mg/ml ; 0.00542 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.	-2.45
Solubility	0.642 mg/ml ; 0.00356 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	-2.33
Solubility	0.837 mg/ml ; 0.00465 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.	-6.09 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	0.0 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 [ 84851-56-9 ]

* 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 [ 84851-56-9 ]

[ 84851-56-9 ] Synthesis Path-Downstream 1~35

1
[ 3609-53-8 ]
[ 84851-56-9 ]

Yield	Reaction Conditions	Operation in experiment
98.6%	In tetrahydrofuran; ethanol;	EXAMPLE 1 71.2 g (0.4 mol) of methyl 4-acetylbenzoate, 300 ml of tetrahydrofuran and 100 ml of ethanol were supplied into a four-necked flask equipped with a stirrer and a thermometer. Then 7.6 g (0.2 mol) of sodium boron hydride was added at 15-25 C. over a period of 3 hours. The mixture was maintained at the same temperature for 5 hours and the resulting reaction solution was poured into ice-water and extracted twice with 400 ml of ethyl acetate. The organic layer was concentrated under reduced pressure to obtain 71.0 g of methyl 4-(1-hydroxyethyl)benzoate (IIII-1) in a 98.6% yield.
96%	With bis(2-hydroxyethyl)ammonium formate; palladium dichloride; In N,N-dimethyl-formamide; at 20℃; for 0.25h;Inert atmosphere;	General procedure: (Table 2, entry 4): To a solution of acetophenone (1) (120 mg, 1.00 mmol) in [BHEA][HCO2] (5.00 mL, 39.7 mmol) was added PdCl2 (17,7 mg, 10.0 mol%) at rt and the mixture was stirred at the same temperature for 6 h under argon atmosphere. The mixture was poured into brine (10 mL) and extracted with EtOAc (10 × 10 mL). The organic layer was washed with brine (100 mL) and dried with MgSO4. After removal of the solvent, the residue was subjected to column chromatography (Merck kieselgel 60, phi = 2.0 cm, l = 11.5 cm; EtOAc-hexane, 1:5) to give 1-phenylethanol (2) as colorless oil; yield: 110 mg (90%).
96%	With bis(2-hydroxyethyl)ammonium formate; palladium dichloride; In N,N-dimethyl-formamide; at 20℃; for 0.25h;Inert atmosphere;	General procedure: To a solution of 4'-(trifluoromethyl)acetophenone (3e) (188 mg, 1.00 mmol) in DMF (5.00 mL) was added [BHEA][HCO2] (5.00 mL, 39.7 mmol) and PdCl2 (35.5 mg, 20.0 mol %) at rt and the reaction mixture was stirred at the same temperature for 2 h under argon atmosphere. The mixture was poured into brine (10 mL) and extracted with Et2O (10 10 mL). The organic layer was washed with brine (150 mL) and dried with MgSO4. After removal of the solvent, the residue was subjected to column chromatography (Merck Kieselgel 60, Phi=2.0 cm, l=7.5 cm; EtOAc-hexane, 1:5) to give 1-(4-trifluoromethylphenyl)ethanol (4e) as colorless oil; yield: 174 mg (91%).

94%	With sodium hypophosphite monohydrate; 5%-palladium/activated carbon; tetrabutyl-ammonium chloride; In 2-methyltetrahydrofuran; water; at 60℃; for 2.7h;Schlenk technique;	General procedure: In a Schlenk tube (10mL), a solution of ketone compound (1mmol), tetrabutylammonium chloride (20mg, 72mumol, 7mol%), and Pd/C 5% wt (50% in water) (55mg, 26mumol, 2.6mol%) in 2-MeTHF (1mL) was stirred at room temperature (20C) for 10-20min. To this mixture was added a solution of sodium hypophosphite monohydrate (424mg, 4mmol, 4equiv) in water (2.5mL). The reaction mixture was heated at 60C. After dilution in CH2Cl2 (10mL), water (10mL) was added. The aqueous phase was extracted with CH2Cl2 (2×20mL). The combined organic layers were dried (Na2SO4), filtered, and concentrated. Purification by flash chromatography on silica gel was performed for products 4a, 5a, 10a, 12a, 15a, and 19c. 4.2.1 4-(1-Hydroxyethyl)benzoic acid methyl ester [84851-56-9]11d (1a) (0021) Procedure A; 2.7h; colorless oil (170mg, 94%). 1H NMR (300MHz, CDCl3) delta (ppm)=1.51 (d, 3H, J=6.5Hz, CH3), 1.84 (brs, 1H, OH), 3.91 (s, 3H, OCH3), 4.97 (q, 1H, J=6.5Hz, CH-OH), 7.45 (d, 2H, J=8.3Hz, Harom), 8.02 (d, 2H, J=8.3Hz, Harom).
85%	With sodium tetrahydroborate; ethanol; at 0 - 20℃; for 12.5h;	methyl 4-( I -hydroxy ethyl) benzoate. To a solution of methyl 4-acetylbenzoate (1.78 g, 10 mmol) in ethanol (100 mL) was added sodium borohydride (0.76 g, 20 mmol) in portions at 0C. The mixture was stirred for 30 minutes and warmed to 20C. Then the mixture was stirred at the same temperature for 12 hours. After that, the mixture was concentrated in vacuo to give methyl 4-(l -hydroxy ethyl) benzoate (1.54 g, 85%).
85%	With sodium tetrahydroborate; ethanol; at 0 - 20℃; for 12.5h;	To a solution of methyl 4-acetylbenzoate (1.78 g, 10 mmol) in ethanol (100 mL) was added sodium borohydride (0.76 g, 20 mmol) in portions at 0 C. The mixture was stirred for 30 minutes and warmed to 20 C. Then the mixture was stirred at the same temperature for 12 hours. After that, the mixture was concentrated in vacuo to give methyl 4-(1-hydroxyethyl)benzoate (1.54 g, 85%).
44.9%	With methanol; sodium tetrahydroborate; at 20℃; for 0.25h;	A solution of methyl 4-acetylbenzoate (220 mg, 0.8 mmol) in methanol was added(50 mL) was added sodium borohydride (60 mg, 1.6 mmol) and stirred at room temperature for 15 minutes.An appropriate amount of water was added to the system and extracted with ethyl acetate. The organic phase was dried over anhydrous sodium sulfate and concentrated to give the title compound 20 (100 mg, 44.9%).
	With sodium tetrahydroborate; ethanol; at 0℃; for 1h;	To a stirred solution of methyl 4-acetylbenzoate (358 mg, 2.0 mmol) in EtOH (10 mL) was added NaBH4 (152 mg, 4 mmol) at 0 C. The resulting mixture was stirred at same temperature for 1 h. The excess solvent was removed under vacuum. And the residue was quenched with H20, and extracted with EtOAc (3 x 20 mL). The combined organic extracts were washed with brine (40 mL), dried over sodium sulfate, and concentrated under vacuum. The crude product was obtained as colorless oil (310 mg, 86%) and used directly into next step. 1H NMR (400 MHz, CDC13) delta 8.07 - 7.96 (m, 2H), 7.44 (d, J = 8.2 Hz, 2H), 5.04 - 4.87 (m, 1H), 3.91 (s, 3H), 1.50 (d, J = 6.5 Hz, 3H). 13C NMR (100 MHz, CDC13) delta 167.0, 150.9, 129.9 (2C), 129.2, 125.3 (2C), 70.0, 52.1, 25.3.
81%Chromat.	With C28H35ClCoN5(1+)*Cl(1-); potassium tert-butylate; hydrogen; In tetrahydrofuran; at 60℃; under 37503.8 Torr; for 16h;Autoclave;	General procedure: In an argon filled glove box, the cobalt catalyst (LNHC/CoCl2 or Co-2a) and the base wereweighted into a 4mL vial equipped with a magnetic stir bar, followed by addition of the solvent.After shaking of the vial for 30 seconds, the carbonyl substrate was then added. The vial wasplaced into a Parr Instruments autoclave, which was then sealed, removed from the glove boxand purged with hydrogen gas. The autoclave was heated to certain temperature. After reactionfor 16 hours, the autoclave was cooled down to 0 oC before releasing the hydrogen gas. Forquantitative GC analysis, biphenyl (1.0 mmol) as internal standard was added. The organiclayer was then filtrated and diluted for GC analysis. The stereo-selectivity of the hydrogenatedproducts of cyclohexanones were determined by NMR with mesitylene as the internal standard.The desired hydrogenation product was further isolated by flash column chromatography.

References: [1]Tetrahedron Letters,2008,vol. 49,p. 110 - 113.
[2]Synlett,2012,p. 433 - 437.
[3]Patent: US5019298,1991,A .
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[10]Chemical Communications,2007,p. 760 - 762.
[11]Applied Organometallic Chemistry,2011,vol. 25,p. 748 - 752.
[12]Journal of the American Chemical Society,2016,vol. 138,p. 8809 - 8814.
[13]Journal of Organic Chemistry,2020,vol. 85,p. 2242 - 2249.
[14]Advanced Synthesis and Catalysis,2012,vol. 354,p. 217 - 222.
[15]Patent: WO2013/75083,2013,A1 .Location in patent: Paragraph 00219.
[16]Patent: US9206128,2015,B2 .Location in patent: Page/Page column 122; 123.
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[18]European Journal of Organic Chemistry,2019,vol. 2019,p. 995 - 998.
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    Angew. Chem.,2016,vol. 128,p. 11984 - 11988,5.
[21]Patent: CN106146401,2016,A .Location in patent: Paragraph 0134; 0135.
[22]Journal of the American Chemical Society,1946,vol. 68,p. 674.
[23]Journal of Organic Chemistry,1959,vol. 24,p. 549.
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    Angew. Chem.,2013,vol. 125,p. 5224 - 5228.
[25]Journal of the American Chemical Society,2016,vol. 138,p. 6940 - 6943.
[26]Patent: WO2017/142883,2017,A1 .Location in patent: Paragraph 0179-0180.
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[30]Chemical Communications,2020,vol. 56,p. 1203 - 1206.

2
[ 1076-96-6 ]
[ 3609-53-8 ]
[ 84851-56-9 ]

References: [1]Chemistry Letters,1993,p. 925 - 928.

3
[ 1076-96-6 ]
[ 3609-53-8 ]
[ 84851-56-9 ]
[ 143687-55-2 ]

References: [1]Chemistry Letters,1992,p. 1381 - 1384.
[2]Chemistry Letters,1992,p. 1381 - 1384.

4
[ 3609-53-8 ]
[ 7364-20-7 ]
[ 768-59-2 ]
[ 84851-56-9 ]

References: [1]Journal of Organic Chemistry,1989,vol. 54,p. 491 - 494.

5
[ 84851-56-9 ]
[ 108-98-5 ]
[ 84851-57-0 ]

References: [1]Journal of Organic Chemistry,1983,vol. 48,p. 1357 - 1359.

6
[ 84851-56-9 ]
[ 105-56-6 ]
4-(2-Cyano-2-ethoxycarbonyl-1-methyl-ethyl)-benzoic acid methyl ester [ No CAS ]

References: [1]Bulletin of the Chemical Society of Japan,1981,vol. 54,p. 2107 - 2112.

7
[ 84851-56-9 ]
[ 97364-15-3 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of methyl-4-(l-hydroxyethyl)benzoate (2.00 g, 11.10 mmol) in a mixture of THF (20 mL) and MeOH (10 mL) was added 1 M KOH (13.32 mL, 13.32 mmol). After stirring at room temperature overnight, the solution was diluted with 2 N HCl and extracted with EtOAc (4x). The combined organic layers were dried (MgSO4) and evaporated to give 4-(l-hydroxyethyl)benzoic acid as a colorless solid. 1H NMR (DMSO-dzeta, 600 MHz) delta 7.86 (d, J = 8.6 Hz, 2H), 7.43 (d, J = 8.3 Hz, 2H), 4.75 (q, J = 6.5 Hz, IH), 1.30 (d, J = 6.6 Hz, 3H). MS: cal'd 167 (MH+), exp 167 (MH+).

References: [1]Patent: WO2008/10985,2008,A2 .Location in patent: Page/Page column 155.

8
[ 84851-56-9 ]
[ 120-46-7 ]
methyl 4-(3-benzoyl-4-oxo-4-phenyl-2-butyl)benzoate [ No CAS ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5161 - 5167.

9
[ 84851-56-9 ]
C₂₄H₃₂O₇ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 764 - 770.

10
[ 84851-56-9 ]
C₂₄H₃₂O₇ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 764 - 770.

11
[ 7364-20-7 ]
[ 84851-56-9 ]

References: [1]Journal of the American Chemical Society,1946,vol. 68,p. 674.

12
[ 619-64-7 ]
[ 84851-56-9 ]

References: [1]Journal of the American Chemical Society,1946,vol. 68,p. 674.

13
[ 10157-76-3 ]
[ 84851-56-9 ]
[ 119839-17-7 ]

Yield	Reaction Conditions	Operation in experiment
88.5%	In N-methyl-acetamide;	EXAMPLE 33 1.8 g (10 mmol) of (+)-methyl 4-(1-hydroxyethyl)benzoate (V-1) obtained in Example 1 was dissolved in 30 ml of dimethylformamide and then cooled to 10 C. 0.3 g (13 mmol) of sodium hydride was added thereto and stirred at a temperature of 30-35 C. for a hour. Then, 4.8 g (14 mmol) of n-dodecyl tosylate was added at a temperature of 20-25 C., and thereafter stirred at 40 C. for 3 hours. After completion of the reaction, the reaction mixture was poured into ice-water and then subjected to extraction-treatment with 100 ml of ether. The organic layer was water-washed and then concentrated in vacuo. The residue was then purified through a column chromatography to obtain 3.08 g of (+)-methyl 4-(1dodecyloxyethyl)benzoate (VII-33). Yield: 88.5%, nD20 =1.4762, [alpha]D20 +29.6 (c=1, CHCl3).

References: [1]Patent: US5019298,1991,A .

14
[ 84851-56-9 ]
[ 74-88-4 ]
methyl 4-(1-methoxyethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92.5%	In 1-methyl-pyrrolidin-2-one;	EXAMPLE 2 A solution of 3.6 g (0.02 mol) of V-1 obtained in Example 1 in 30 ml of N-methylpyrrolidone was cooled to 5 C., followed by addition of 0.95 g (0.04 mol) of sodium hydride. The mixture was maintained at 30-35 C. for one hour, then added with 7.1 g (0.05 mol) of methyl iodide at 15-20 C. and reacted at 20-30 C. for 2 hours and further at 40-50 C. for additional 2 hours. The resulting reaction mixture was poured into ice-water and extracted with 60 ml of ethyl acetate. The extract was further treated according to Example 1 to obtain 3.59 g (92.5% yield) of (+)-methyl 4-(1-methoxyethyl)benzoate (VII-2). ([alpha]D20 =+75.9 (c=1, CHCl3), nD20 =1.4996).

References: [1]Patent: US5019298,1991,A .

15
[ 84851-56-9 ]
[ 91766-05-1 ]
(+)-methyl 4-(1-ω-ethoxypropoxyethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	In tetrahydrofuran; N-methyl-acetamide;	EXAMPLE 4 3.6 g (0.02 mol) of V-1 obtained in Example 1 was dissolved in a solution of 20 ml of dimethylformamide and 10 ml of tetrahydrofuran and cooled to 10 C. Then 0.62 g (0.026 mol) of sodium hydride was added and the mixture was maintained at 30-35 C. for one hour. This mixture was further added with 8.26 g (0.032 mol) of omega-ethoxypropyl tosylate and reacted at 50-60 C. for 5 hours. The reaction mixture was treated according to Example 1 to give 4.79 g (90% yield) of (+)-methyl 4-(1-omega-ethoxypropoxyethyl)benzoate (VII-4). ([alpha]D20 =+46.5 (c=1, CHCl3), nD20 =1.4933).

References: [1]Patent: US5019298,1991,A .

16
[ 3839-35-8 ]
[ 84851-56-9 ]
(+)-methyl 4-(1-hexyloxyethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	In N-methyl-acetamide;	EXAMPLE 3 A solution consisting of 3.6 g (0.02 mol) of V-1 obtained in Example 1 and 30 ml of dimethylformamide was cooled to 10 C., then added with 0.62 g (0.026 mol) of sodium hydride and kept at 30-35 C. for one hour. The mixture was further added with 7.69 g (0.03 mol) of n-hexyl tosylate at 20-25 C. and reacted at 40-50 C. for 5 hours. The reaction mixture was treated according to Example 1 to obtain 4.60 g (92% yield) of (+)-methyl 4-(1-hexyloxyethyl)benzoate (VII-3). ([alpha]D20 =+60.6 (c=1, CHCl3), nD20 =1.4922).

References: [1]Patent: US5019298,1991,A .

17
methanolic hydrochloric acid [ No CAS ]
[ 3609-53-8 ]
[ 84851-56-9 ]
[ 133446-40-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium cyanoborohydride; In methanol; chloroform; water;	(a) Methyl 4-(1-bromoethyl)benzoate was obtained as follows: 2 M Methanolic hydrochloric acid was added in portions to a stirred suspension of 3.6 g. of methyl 4-acetylbenzoate (obtained as a solid, m.p. 90-92 C., by conventional esterification of the corresponding acid) and 1.4 g. of sodium cyanoborohydride in methanol containing a single crystal of the indicator methyl orange, so that a red colour persisted. After 4 hours a further 173 mg. of sodium cyanoborohydride was added and the red colour again maintained by addition of 2 M methanolic hydrochloric acid. One hour after the final addition of reagents the solvents were evaporated and the residue was dissolved in water. The solution obtained was extracted with ether. The extracts were then dried (Na2 SO4) and evaporated. The residue was purified by chromatography on silica using 3:97 v/v ether and chloroform as eluant to give 2.9 g. (80%) methyl 4-(1-hydroxyethyl)benzoate as a yellow oil; partial NMR: 1.50 (d,3H,CH3), 3.91 (s,3H, OCH3), 4.94 (q, 1H,CH.OH).

References: [1]Patent: US4997844,1991,A .

18
[ 84851-56-9 ]
[ 599-91-7 ]
(+)-methyl 4-(1-propoxyethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	In N-methyl-acetamide;	3.6 g (0.02 mol) of V-1 was dissolved in 30 ml of dimethylformamide and cooled to 10° C. Then 0.62 g (0.026 mol) of sodium hydride was added and the mixture was maintained at 30°-35° C. for one hour. Then the solution was further added with 6.0 g (0.028 mol) of n-propyl tosylate at 20°-25° C. and reacted at 40° C. for 5 hours. The reaction mixture was poured into ice-water and extracted with 50 ml of ethyl acetate. The organic layer was washed with water and concentrated under reduced pressure, and the concentrated residue was purified by column chromatography to obtain 4.0 g (90percent yield) of (+)-methyl 4-(1-propoxyethyl)benzoate (VII-1). ([alpha]D20 =+63.4° (c=1, CHCl3), nD20 =1.4928).

References: [1]Patent: US5019298,1991,A .

19
Lipase P [ No CAS ]
[ 122996-64-9 ]
[ 84851-56-9 ]

Yield	Reaction Conditions	Operation in experiment
	In hexane; ethyl acetate;	72.0 g (0.324 mol) of IV-1 was mixed with 400 ml of a 0.3M phosphate buffer (pH 7.5) and 4.8 g of Amano Lipase P and stirred vigorously at 40-45 C. for 40 hours. The resulting reaction mixture was extracted with 600 ml of methyl isobutyl ketone. The organic layer was concentrated under reduced pressure and the residue was purified by column chromatography using a 12:1 mixed solution of hexane and ethyl acetate as an eluding solvent to obtain 25.52 g of (+)-methyl 4-(1-hydroxyethyl)benzoate (V-1) ([alpha]D20 =+42.3 (c=1, CHCl3), 99.4% ee, m.p.=52-53 C.) and 39.6 g of unreacted ester.

References: [1]Patent: US5019298,1991,A .

20
[ 84851-56-9 ]
[ 107-08-4 ]
(+)-4-(1-propyloxyethyl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;	4-(1-Propoxyethyl)benzoic Acid Methyl 4-(1-hydroxyethyl)benzoate (2.0 g) dissolved in DMF (30 ml) was mixed with propyl iodide (3.8 g), and then sodium hydride (50% in oil, 0.53 g) was added. After the end of the exothermic reaction, the mixture was stirred for 1 hour and then water was cautiously added. It was extracted with ethyl acetate, and the organic phase was dried over sodium sulfate, filtered and concentrated. The residue was hydrolyzed by method P-a. This resulted in the product with the molecular weight of 208.26 (C12H16O3); MS (ESI): 209 (M+H+).

References: [1]Patent: US2004/220191,2004,A1 .

21
[ 84851-56-9 ]
[ 108-24-7 ]
[ 122996-64-9 ]

References: [1]Tetrahedron Letters,2008,vol. 49,p. 2495 - 2498.

22
[ 75-16-1 ]
[ 1571-08-0 ]
[ 84851-56-9 ]

Yield	Reaction Conditions	Operation in experiment
		Step 1: A solution of methyl 4-formylbenzoate (8 g, 48.7 mmol, 1 eq) in THF (150 ml_) was cooled to -78C. Methyl magnesium bromide (3M in Et2O, 16.2 ml_, 48.7 mmol, 1 eq) was added dropwise to the solution over 15 min. The resulting mixture was stirred 16h, allowing it to warm to room temperature. Upon quenching the reaction with saturated NH4CI, the organic layer was removed, washed with saturated NH4CI, dried over anhydrous MgSO4, filtered and evaporated to afford a crude yellow oil which was subjected to silica gel chromatography (0% to 50% EtOAc in hexanes) to afford the desired product as a free-flowing pale yellow oil.

References: [1]Organic process research and development,2020.
[2]Patent: WO2009/5646,2009,A2 .Location in patent: Page/Page column 159-160.

23
[ 84851-56-9 ]
[ 79322-76-2 ]

Yield	Reaction Conditions	Operation in experiment
	With vinyl acetate; Lipase PS; In tetrahydrofuran; at 30℃; for 16h;	Step 2:The racemic alcohol prepared in Step 1 (1.8 g, 10.0 mmol, 1 eq) and vinyl acetate (2.8 ml_, 30.0 mmol, 3 eq) were dissolved in THF (60 ml_). Lipase PS (900 mg) was added, and the reaction heated at 30C for 16h. The resulting mixture was filtered through a pad of silica, and the pad was subsequently washed with 200 mL EtOAc. The combined filtrates were evaporated and the crude residue purified via silica gel chromatography (0% to 100% EtOAc in hexanes) to afford the enantiomerically pure (R) alcohol (99.7:0.3 er, Chiracel OJ column, 90:10 hexanes:IPA, 10.7 min (minor), 13.7 min (major)) (900 mg).

References: [1]Patent: WO2009/5646,2009,A2 .Location in patent: Page/Page column 160.

24
[ 3609-53-8 ]
[ 84851-56-9 ]
[ 80463-22-5 ]

References: [1]Synlett,2009,p. 253 - 256.
[2]Synlett,2009,p. 253 - 256.
[3]ChemSusChem,2020,vol. 13,p. 1800 - 1807.

25
[ 84851-56-9 ]
[ 194853-86-6 ]
[ 925416-35-9 ]

Yield	Reaction Conditions	Operation in experiment
41.27%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 16h;	Example 29 (+-)-4-[1-(4-Cyano-3-trifluoromethyl-phenoxy)-ethyl]-benzoic Acid Methyl Ester (+-)-4-[1-(4-cyano-3-trifluoromethyl-phenoxy)-ethyl]-benzoic acid methyl ester was prepared as follows: To a cooled solution (0 C.) of methyl-4-(1-hydroxyethyl)benzoate (1.00 g, 5.549 mmol) and 4-fluoro-2-(trifluoromethyl)benzonitrile (1.049 g, 5.549 mmol) in anhydrous dimethylformamide (8 mL) was added NaH (0.222 g as a 60% dispersion in mineral oil). The reaction mixture was allowed to warm to room temperature and was then stirred under nitrogen for 16 hr. The crude reaction mixture was added to ethyl acetate (150 ml) and was washed with saturated aqueous ammonium chloride (2150 mL), water (1150 mL), and saturated aqueous sodium chloride (1*150 mL). The organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated. The crude material was chromatographed using hexanes and ethyl acetate (4:1) to afford 0.800 g (41.27% yield) of a viscous colorless oil; 1H NMR (400 MHz; CDCl3) delta 8.03 (d, 2H, J=8.3 Hz), 7.63 (d, 1H, J=8.3 Hz), 7.40 (d, 2H, J=8.3 Hz), 7.26 (apparent s occluded by solvent, 1H), 6.97 (dd, 1H, J=8.54, 2.44 Hz), 5.43 (q, 1H, J=6.34 Hz), 3.90 (s, 3H), 1.69 (d, 3H, 6.34 Hz); MS (APCI+) 373.1 ([M+1]+Na); CHN theoretical/actual: C, 61.89/61.90, H, 4.04/4.02, N, 4.01/3.94, F 16.32/16.20.

References: [1]Patent: US2009/170886,2009,A1 .Location in patent: Page/Page column 17.

26
[ 84851-56-9 ]
[ 79-22-1 ]
[ 1253037-60-3 ]

References: [1]Tetrahedron,2010,vol. 66,p. 7732 - 7737.

27
[ 3609-53-8 ]
[ 7364-20-7 ]
[ 84851-56-9 ]

References: [1]Organic Letters,2011,vol. 13,p. 584 - 587.
[2]Organic Letters,2011,vol. 13,p. 584 - 587.
[3]Tetrahedron,2014,vol. 70,p. 2088 - 2095.
[4]ACS Catalysis,2018,vol. 8,p. 6476 - 6485.

28
[ 3609-53-8 ]
[ 75633-63-5 ]
[ 84851-56-9 ]

References: [1]European Journal of Organic Chemistry,2011,p. 7400 - 7406.

29
[ 7364-20-7 ]
[ 3609-53-8 ]
[ 84851-56-9 ]

References: [1]European Journal of Organic Chemistry,2012,p. 3088 - 3092.

30
[ 84851-56-9 ]
[ 129946-88-9 ]
[ 1147531-35-8 ]

References: [1]Chemistry - A European Journal,2013,vol. 19,p. 12800 - 12805.

31
[ 75-15-0 ]
[ 84851-56-9 ]
[ 74-88-4 ]
methyl 4-(1-(((methylthio)carbonothioyl)oxy)ethyl)benzoate [ No CAS ]

References: [1]Chemistry - A European Journal,2013,vol. 19,p. 12800 - 12805.

32
[ 67-56-1 ]
[ 84851-56-9 ]
methyl 4-(1-methoxyethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%		Methyl 4-(l-methoxyethyl)benzoate. To the solution of methanol (53 mg,1.67 mmol) in perchloromethane (80 mL) was added bismuth (III) bromide (743 mg, 1.67 mmol), the mixture was stirred for 30 minutes at room temperature, the methyl 4-(l -hydroxy ethyl)benzoate (300 mg, 1.67 mmol) was added, the mixture was stirred at room temperature for 12 hours. Then the mixture was concentrated and purified by column chromatography (silica gel, Petroleum ether / ethyl acetate = 20: 1) to give methyl-4-(l-methoxyethy l)benzoate (185 mg, 57%), as oil.
57%		Methyl 4-(1-methoxyethyl)benzoate To the solution of methanol (53 mg, 1.67 mmol) in perchloromethane (80 mL) was added bismuth (III) bromide (743 mg, 1.67 mmol), the mixture was stirred for 30 minutes at room temperature, the methyl 4-(1-hydroxyethyl)benzoate (300 mg, 1.67 mmol) was added, the mixture was stirred at room temperature for 12 hours. Then the mixture was concentrated and purified by column chromatography (silica gel, Petroleum ether/ethyl acetate=20:1) to give methyl-4-(1-methoxyethyl)benzoate (185 mg, 57%), as oil.

References: [1]Patent: WO2013/75084,2013,A1 .Location in patent: Paragraph 00171; 00172.
[2]Patent: US2015/315148,2015,A1 .Location in patent: Paragraph 0274; 0275.

33
[ 84851-56-9 ]
4-(1-methoxyethyl)benzoic acid [ No CAS ]

References: [1]Patent: WO2013/75084,2013,A1 .

34
[ 84851-56-9 ]
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-(1-methoxyethyl)benzamide [ No CAS ]

References: [1]Patent: WO2013/75084,2013,A1 .
[2]Patent: US2015/315148,2015,A1 .

35
[ 84851-56-9 ]
4-(1-isopropoxyethyl)benzoic acid [ No CAS ]

References: [1]Patent: WO2013/75084,2013,A1 .
[2]Patent: US2015/315148,2015,A1 .

Historical Records

Technical Information

• Acyl Group Substitution • Appel Reaction • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chugaev Reaction • Complex Metal Hydride Reductions • Corey-Kim Oxidation • Dess-Martin Oxidation • Ester Cleavage • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Swern Oxidation

Related Functional Groups of
[ 84851-56-9 ]

Aryls

A143512 [393522-78-6]

Methyl 4'-(hydroxymethyl)-[1,1'-biphenyl]-4-carboxylate

Similarity: 0.91

A384879 [792-74-5]

Dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

Similarity: 0.91

A158946 [22744-12-3]

2-(4-(Methoxycarbonyl)phenyl)acetic acid

Similarity: 0.89

A174604 [52787-14-1]

Methyl 4-(2-methoxy-2-oxoethyl)benzoate

Similarity: 0.89

A230363 [26537-19-9]

Methyl 4-(tert-butyl)benzoate

Similarity: 0.89

Alcohols

A143512 [393522-78-6]

Methyl 4'-(hydroxymethyl)-[1,1'-biphenyl]-4-carboxylate

Similarity: 0.91

A109151 [97364-15-3]

4-(1-Hydroxyethyl)benzoic acid

Similarity: 0.88

A290142 [283608-37-7]

3-(1-Hydroxyethyl)benzoic acid

Similarity: 0.88

A321260 [143726-85-6]

tert-Butyl 4-(hydroxymethyl)benzoate

Similarity: 0.83

A302229 [84-73-1]

Bis(2-hydroxyethyl) phthalate

Similarity: 0.81

Esters

A143512 [393522-78-6]

Methyl 4'-(hydroxymethyl)-[1,1'-biphenyl]-4-carboxylate

Similarity: 0.91

A384879 [792-74-5]

Dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

Similarity: 0.91

A158946 [22744-12-3]

2-(4-(Methoxycarbonyl)phenyl)acetic acid

Similarity: 0.89

A174604 [52787-14-1]

Methyl 4-(2-methoxy-2-oxoethyl)benzoate

Similarity: 0.89

A230363 [26537-19-9]

Methyl 4-(tert-butyl)benzoate

Similarity: 0.89

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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
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P401
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P413
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Code	Phrase
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 84851-56-9

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CAS No.: 84851-56-9

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CAS No.: 84851-56-9

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[ 84851-56-9 ] Synthesis Path-Downstream 1~35

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