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CAS No. : | 5556-20-7 | MDL No. : | MFCD09753998 |
Formula : | C11H10O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KRXONUVWZRBHQR-UHFFFAOYSA-N |
M.W : | 222.26 | Pubchem ID : | 54678584 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.93 |
TPSA : | 74.77 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.04 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 3.69 |
Log Po/w (WLOGP) : | 2.78 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 3.33 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.79 |
Solubility : | 0.0362 mg/ml ; 0.000163 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.95 |
Solubility : | 0.00249 mg/ml ; 0.0000112 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.123 mg/ml ; 0.000555 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
88% | With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.283333 h; Inert atmosphere | Intermediate 6: Ethyl-3-hydroxybenzo[6]thiophene-2-carboxylate To a solution of methyl-2-mercaptobenzoate (1.63 mL, 1 1.9 mmol) and ethyl bromoacetate (1.32 mL, 1 1.9 mmol) in dry tetrahydrofuran (130 mL) at 0 °C was added potassium fert-butoxide (5.14 g, 71.3 mmol) gradually over 2 min. The reaction mixture was stirred and allowed to warm to room temperature over 15 min, quenched with 2 M hydrochloric acid to pH 2 and diluted with 75 mL water. The product was immediately extracted with 3 χ 75 mL portions of ethyl acetate. The organic layers were combined, washed with 75 mL brine, dried over magnesium sulfate and concentrated under reduced pressure to give desired product as a yellow solid (2.32 g, 88percent). |
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