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CAS No. : | 21553-46-8 | MDL No. : | MFCD00020309 |
Formula : | C10H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WXVQURJGDUNJCS-UHFFFAOYSA-N |
M.W : | 180.20 | Pubchem ID : | 88944 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.83 |
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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 2.15 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 2.17 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.543 mg/ml ; 0.00301 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.314 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.383 mg/ml ; 0.00213 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.28 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P262-P280 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
99% | Stage #1: With sodium hydroxide In ethanol at 120℃; pressure reactor Stage #2: With hydrogenchloride In water |
Preparation 1664-Methoxy-3,5-dimethylbenzoic acidTo a suspension of 4-methoxy-3,5-dimethylbenzonitrile in ethanol (32 mL) 8M NaOH (163 mL) was added and mixture stirred at 120°C overnight in a pressure reactor. Ethanol was removed, water was added and solution was washed with diethyl ether. Then aquous layer was acidified with concentrated HCI and product extracted with ethyl acetate, organic layer was washed with water and brine, dried over magnesium sulphate, filtered and concentrated to yield the title compound as a white solid (99percent yield).LRMS: m/z 181 (M+1 )+ Retention time: 5.52 min (Method B) |
99% | Stage #1: With water; sodium hydroxide In ethanol at 120℃; Stage #2: With hydrogenchloride In water |
To a suspension of 4-methoxy-3,5-dimethylbenzonitrile in ethanol (32 mL) 8M NaOH (163 mL) was added and mixture stirred at 120°C overnight in a pressure reactor. Ethanol was removed, water was added and solution was washed with diethyl ether. Then aquous layer was acidified with concentrated HCl and product extracted with ethyl acetate, organic layer was washed with water and brine, dried over magnesium sulphate, filtered and concentrated to yield the title compound as a white solid (99percent yield). LRMS: m/z 181 (M+1)+ Retention time: 5.52 min (Method B) |
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