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CAS No. : | 34730-20-6 | MDL No. : | MFCD00082791 |
Formula : | C6H5ClOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FKESGQASARHBDC-UHFFFAOYSA-N |
M.W : | 160.62 | Pubchem ID : | 11105655 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.52 |
TPSA : | 45.31 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.68 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 2.25 |
Log Po/w (WLOGP) : | 2.6 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 3.46 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.6 |
Solubility : | 0.405 mg/ml ; 0.00252 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.233 mg/ml ; 0.00145 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.61 |
Solubility : | 0.397 mg/ml ; 0.00247 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
36% | Stage #1: With aluminum (III) chloride In chloroform for 0.5 h; Stage #2: With chlorine In tetrachloromethane; chloroform at 25℃; for 12 h; |
To a solution of 1-(2-thienyl)ethanone (5 g, 39.6 mmol) in CHCI3 (50 mL) at 0 C was added AICI3 (16 g, 0.119) portion-wise. After 30 min, a solution of Cl2 in CCI4 (0.4M) was added drop wise via addition funnel. The resulting solution warmed to 25 C over 12h, was partitioned between ice H2CVDCM. The organic fraction was washed with 1 N NaOH, dried over Na2SO4, concentrated and purified via column chromatography (silica, 0.5 EtOAc in hexanes) affording the title compound (2.3 g, 36percent) as a yellow oil: LC-MS (ES) m/z = 161 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With palladium 10% on activated carbon; hydrogen; sodium acetate In ethanol at 20℃; for 3 h; | Synthesis of 1-(4-chlorothiophen-2-yl)ethanone (28-3) To a solution of 28-2 (3.20 mg, 13.36 mmol) in EtOH (70 mL) was added 10percent Pd/C (2.50 g) and AcONa (1.10 g, 13.36 mmol). The reaction mixture was stirred under a hydrogen atmosphere at room temperature for 3 h, filtered, and the filtrate was concentrated. The resultant residue was dissolved in EA (100 mL) washed with sat. NaHCO3 (40 mL) and brine (30 mL), dried over anhydrous Na2SO4, filtered, concentrated and purified by silica gel column chromatography (PE/EA=30/1 to 5/1) to afford 28-3 as a yellow oil (1.32 g, yield: 62percent). |
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