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CAS No. : | 82788-37-2 | MDL No. : | MFCD11975072 |
Formula : | C11H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KLKMCBYWDLAIBA-UHFFFAOYSA-N |
M.W : | 190.20 | Pubchem ID : | 13662978 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.46 |
TPSA : | 39.44 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.41 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 2.89 |
Log Po/w (WLOGP) : | 2.53 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.18 |
Solubility : | 0.125 mg/ml ; 0.000655 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.0796 mg/ml ; 0.000418 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.75 |
Solubility : | 0.0336 mg/ml ; 0.000177 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
7.96 g | With diazomethyl-trimethyl-silane In toluene at 20℃; for 6 h; | To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeOH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. The reaction was then quenched by addition of acetic acid dropwise at 0°C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduced pressure, and the residue was purified by silica gel flash chromatography, 100percent Heptane — 10percent Ethyl Acetate90percent Heptane, to give methyl 6- methylbenzofuran-2-carboxylate (7.96 g). 1H NMR (400 MHz, DMSO-d6) 6 2.46 (s, 3 H), 3.88 (s, 3H), 7.20 (dd, J = 8.3, 1.0 Hz, 1 H), 7.53 (s, 1 H), 7.67 (d, J = 8.1 Hz, 1 H), 7.71 (d, J = 1.0 Hz, 1 H). |
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