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CAS No. : | 129746-42-5 | MDL No. : | MFCD04039150 |
Formula : | C11H8OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HOQKGZHXQLZFBT-UHFFFAOYSA-N |
M.W : | 188.25 | Pubchem ID : | 4547526 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.14 |
TPSA : | 45.31 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) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.69 |
Log Po/w (WLOGP) : | 3.23 |
Log Po/w (MLOGP) : | 2.09 |
Log Po/w (SILICOS-IT) : | 4.36 |
Consensus Log Po/w : | 2.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.2 |
Solubility : | 0.12 mg/ml ; 0.000637 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.29 |
Solubility : | 0.0956 mg/ml ; 0.000508 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.13 |
Solubility : | 0.0138 mg/ml ; 0.0000735 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.97 |
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 |
---|---|---|
86% | With sodium carbonate In 1,2-dimethoxyethane | 3-(3-Thienyl)benzaldehyde (2a) 3.11 g of 3-thiopheneboronic acid (0.024 mol) are added to a solution of 3-bromobenzaldehyde (3 g, 0.016 mol) in 1,2-dimethoxyethane (80 ml), followed by addition of aqueous 2N sodium carbonate solution (5.15 g, 0.048 mol) and a catalytic amount of tetrakis(triphenylphosphine)palladium (0.56 g, 4.9 10-4 mol). The reaction mixture is heated at 80° C. for 16 hours and is then cooled to room temperature and poured into water. The resulting mixture is extracted with ethyl acetate and the organic phase is washed with saturated aqueous sodium chloride solution. The organic phase is dried over magnesium sulfate and filtered, and the solvent is evaporated off under reduced pressure. The title product is isolated by chromatography on a column of silica (eluent: 90/10 cyclohexane/ethyl acetate). 2.61 g of a pale yellow solid are recovered. Yield: 86percent m.p.: 59° C. 1H NMR (CDCl3) δ: 7.46 (s, 2H); 7.53-7.59 (m, 2H); 7.79 (d, J=7.68 Hz, 1H); 7.86 (d, J=8.88 Hz, 1H). |
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