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CAS No. : | 586-30-1 | MDL No. : | MFCD00002511 |
Formula : | C8H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZQLCWPXBHUALQC-UHFFFAOYSA-N |
M.W : | 152.15 | Pubchem ID : | 68512 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.39 |
TPSA : | 57.53 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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 1.53 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.32 |
Log Po/w (SILICOS-IT) : | 1.19 |
Consensus Log Po/w : | 1.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.25 mg/ml ; 0.00823 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.684 mg/ml ; 0.0045 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 4.13 mg/ml ; 0.0272 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
66% | With sodium hydroxide In water at 20 - 55℃; for 8 h; | 3-Methoxy-4-methylbenzoic acid methyl ester: 3-Hydroxy-4-methylbenzoic acid (15.2 g, 100 mmol) was suspended in water (30 mL) and the pH was adjusted to 11.5 with a 50percent aqueous sodium hydroxide solution. At about 20° C., dimethyl sulfate (15.8 mL, 167 mmol) was added to the suspension over a period of 4 hours, while maintaining pH in the range between 11.2 and 11.8. The mixture was then heated to 55° C. and dimethyl sulfate (6 mL, 63 mmol) was added over a period of 4 hours, while maintaining pH in the range between 8.2 and 9.0. The organic phase was extracted and purified by flash column chromatography on silica gel (petroleum ether/ethyl acetate=10/1, v/v, elution) to afford the title product (11.8 g, 66percent). 1H NMR (300 MHz, CDCl3) δ 7.55 (d, 2H, J=7.5 Hz), 7.48 (s, 1H), 7.18 (d, 1H, J=7.5 Hz), 3.91 (s, 3H), 3.89 (s, 3H), 2.26 (s, 3H); LC-MS: m/z=181 (MH)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With thionyl chloride In methanol for 18 h; Reflux | Step 1 : To a solution of 3-hydroxy-4-methylbenzoic acid (4.56 g; 30 mmol) in methanol (60 ml_) was added thionyl chloride (40 drops) dropwise. The reaction mixture was then heated to reflux for 18 hours And the volatiles were removed under reduced pressure. The crude material was purified by flash chromatography on silica gel using a gradient of ethyl acetate (2 to 40percent) in heptane to furnish 3.04 g of the methyl 2-hydroxy-4- methylbenzoate (61 percent) as a colorless oil. ESI/APCI(+): 167 (M-H). |
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