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CAS No. : | 6547-53-1 | MDL No. : | MFCD00017540 |
Formula : | C15H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XJHGAJLIKDAOPE-UHFFFAOYSA-N |
M.W : | 242.27 | Pubchem ID : | 81033 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.97 |
TPSA : | 46.53 Ų |
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) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 2.72 |
Log Po/w (WLOGP) : | 2.74 |
Log Po/w (MLOGP) : | 2.79 |
Log Po/w (SILICOS-IT) : | 3.16 |
Consensus Log Po/w : | 2.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.22 |
Solubility : | 0.146 mg/ml ; 0.000604 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.35 |
Solubility : | 0.108 mg/ml ; 0.000446 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.84 |
Solubility : | 0.00347 mg/ml ; 0.0000143 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98.31% | at 5 - 20℃; for 5 - 6 h; | Thionyl chloride (60 ml; 0.83 mol) was added drop-wise to a mixture of (4-benzyloxy- phenyl) acetic acid (100 gm; 0.4132 mol) and methanol (300 ml) under constant stirring while maintaining the temperature at 5-1O0C. After complete addition, the reaction mixture was stirred for 5-6 hours at room temperature. After completion of the reaction, white crystalline solid was isolated by filtration to yield (4-benzyloxy-phenyl)-acetic acid methyl ester. Yield : 104 g, Efficiency: 98.31 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: With thionyl chloride In dichloromethane for 6 h; Heating / reflux Stage #2: With triethylamine In dichloromethane at 5 - 10℃; for 1 h; |
4-Benzyloxyphenyl acetic acid (10Og, 0.41mol) was reacted with thionyl chloride (45ml, 0.62mol) in refluxing dichloromethane in the presence of a catalytic amount of NJSl- dimethyl formamide (one drop) for 6 hours. The acid chloride solution was added to a well stirred mixture of dimethylamine hydrochloride (101g, 1.24mol) and triethylamine (174ml, 1.24mol) in dichloromethane whilst maintaining the temperature below 5°C. After completion of the addition, stirring was continued for a further 1 hour at 5-100C. The reaction was quenched by adding water (1000ml) and the organic layer was separated. The aqueous layer was extracted with dichloromethane (3 x 500ml) and the combined extracts were washed with water (2 x 500ml). The organic layer was dried over anhydrous sodium sulphate and concentration of the organic layer afforded a residue. To the residue obtained, hexane (700ml) was added and stirred for 1 hour at 25-300C. It was then filtered to obtain acetamide (III) as an off-white solid. The structure of the product was confirmed by 1H-NMR. Weight of the product = 10Og; molar yield = 90percent. |
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