[ CAS No. 41873-65-8 ] {[proInfo.proName]}

Name: 41873-65-8|Ethyl 2-(2-hydroxyphenyl)acetate|95%
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Quality Control of [ 41873-65-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 41873-65-8 ]

SDS Specification

Alternatived Products of [ 41873-65-8 ]

Product Details of [ 41873-65-8 ]

CAS No. :	41873-65-8	MDL No. :	MFCD09840595
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTRBBJJVAIWTPL-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	521075
Synonyms :

Calculated chemistry of [ 41873-65-8 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.14
TPSA :	46.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.78 mg/ml ; 0.00989 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.35 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.354 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Safety of [ 41873-65-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 41873-65-8 ]

* 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 [ 41873-65-8 ]

[ 41873-65-8 ] Synthesis Path-Downstream 1~88

1
[ 41873-65-8 ]
[ 101790-50-5 ]

Reference： [1]Journal of the Indian Chemical Society,1956,vol. 33,p. 175,181
Journal of the Indian Chemical Society,1957,vol. 34,p. 347,350

2
[ 41873-65-8 ]
[ 141-43-5 ]
(2-hydroxy-phenyl)-acetic acid-(2-hydroxy-ethylamide) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 2837,2842

3
[ 64-17-5 ]
[ 614-75-5 ]
[ 41873-65-8 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride;Reflux;	General procedure: At first several different acyl hydrazines B were synthesized. To do this, we have started with corresponding carboxylic acid A in solvent EtOH (2mL/mmol), 4 equivalents of thionyl chloride (SOCl2) was added drop wise at room temperature and refluxed with stirring for 5-12 h (monitored by TLC). SOCl2 and EtOH were evaporated. Water was added to the crude mixture, extracted with dichloromethane (DCM) and dried with anhydrous Na2SO4. DCM was evaporated and the residue was dried at high vacuum which provided the ethyl ester of the corresponding carboxylic acid A. The ester was added drop wise to hydrazine hydrate (NH2NH2.H2O) (5mmol/1mmol of ethyl carboxylate) and heated at 80 C for 5-20 h (monitored by TLC) and allowed to stand for 12 h. If solid appeared it was filtered off and the residue was dried in high vacuum at 80 C for 12 h. If solid was not obtained, the reaction mixture was freezed and again brought to the room temperature. Solid thus obtained was filtered off and the residue was dried in high vacuum at 80 C for 12 h that leads us different acyl hydrazine B corresponding to the starting carboxylic acid A.
	With toluene-4-sulfonic acid; for 4.0h;Reflux;	Step A: Preparation of Ethyl 2-(2-hydroxyphenyl)acetate:; The stirred solution of 2-(2-Hydroxyphenyl)acetic acid (10 g, 65.7 mmol) and p- Toluenesulfonic acid monohydrate (1.40 g, 7.3 mmol) in abs ethanol (100 ml) was refluxed for 4 hours or until all the starting material is consumed. The reaction mixture was concentrated, diluted with ethyl acetate and washed with IM HCl and brine. The organic layer was dried over Na2SO4, filtered, concentrated, and purified by flash chromatography on a silica gel column (hex: ethyl acetate 2:1) to give the title compound.

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 17387 - 17393
[2]Heterocycles,2010,vol. 81,p. 371 - 380
[3]Journal of the Chinese Chemical Society,2013,vol. 60,p. 27 - 34
[4]Journal of Medicinal Chemistry,2015,vol. 58,p. 2135 - 2148
[5]Synlett,2000,p. 59 - 60
[6]Journal of Organic Chemistry,2015,vol. 80,p. 8254 - 8261
[7]Organic Letters,2017,vol. 19,p. 3524 - 3527
[8]European Journal of Medicinal Chemistry,2009,vol. 44,p. 1779 - 1787
[9]Chemische Berichte,1947,vol. 80,p. 469,472
[10]Tetrahedron Letters,2015,vol. 56,p. 981 - 985
[11]Patent: WO2009/151695,2009,A1 .Location in patent: Page/Page column 82

4
[ 41873-65-8 ]
[ 621-62-5 ]
[2-(2,2-diethoxy-ethoxy)-phenyl]-acetic acid ethyl ester [ No CAS ]

Reference： [1]Chemische Berichte,1947,vol. 80,p. 469,472

5
[ 50-00-0 ]
[ 41873-65-8 ]
[ 104156-16-3 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 2347 - 2351

6
[ 41873-65-8 ]
[ 109-64-8 ]
[ 156005-36-6 ]

Reference： [1]Journal of medicinal chemistry,1994,vol. 37,p. 2411 - 2420

7
[ 41873-65-8 ]
[ 64187-48-0 ]
(2S,4S)-4-(2-Ethoxycarbonylmethyl-phenoxy)-pyrrolidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 4508 - 4521

8
[ 73818-55-0 ]
[ 41873-65-8 ]
4-Ethoxy-2H,5H-1-benzoxepin-2-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1996,p. 2799 - 2802

9
[ 141-78-6 ]
[ 614-75-5 ]
[ 41873-65-8 ]

Reference： [1]Synthesis,2000,p. 1671 - 1672

10
[ 41873-65-8 ]
[ 76283-09-5 ]
[ 875629-44-0 ]

Reference： [1]European Journal of Pharmaceutical Sciences,2006,vol. 27,p. 188 - 193

11
[ 41873-65-8 ]
[ 589-15-1 ]
[2-(4-bromo-benzyloxy)-phenyl]-acetic acid ethyl ester [ No CAS ]