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CAS No. : | 19989-66-3 | MDL No. : | MFCD04972625 |
Formula : | C8H7NOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OZGXSRLIKDPNMX-UHFFFAOYSA-N |
M.W : | 165.21 | Pubchem ID : | 17860385 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.75 |
TPSA : | 61.36 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) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 1.12 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 2.98 |
Consensus Log Po/w : | 1.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.28 mg/ml ; 0.00777 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 1.64 mg/ml ; 0.00995 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.79 |
Solubility : | 0.267 mg/ml ; 0.00162 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 manganese(IV) oxide In dichloromethane at 20℃; for 16 h; | To a mixture of compound B-183 (3.5 g, 21 mmol) in anhydrous dichloromethane (20 mL) was added manganese dioxide (14 g, 0.21 mol) at room temperature. The mixture was stirred at room temperature for 16 hours. On completion, the reaction was filtered, and the filtrate was concentrated in vacuo to give compound B-184 (3.0 g, 88percent yield) as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; | To an ice-cold solution of 71c (607 mg, 3.68 mmol), CBr4 (1.33 g, 4.02 mmol) and DCM (4 mL) was added dropwise a solution of triphenylphosphine (1.05 g, 4.01 mmol) in DCM (4 mL). The resulting solution was gradually warmed to RT and stirred overnight. The crude reaction mixture was concentrated and chromatographed on SiO2 eluting with a EtOAc/hexane gradient (10 to 15percent EtOAc) to afford 430 mg (51percent)of 71d as white solid: 1H NMR (300 MHz, CDCl3): 9.02 (s, 1H), 8.10 (d, 1H, J=8.5 Hz), 7.99 (d, 1H, J=1.8 Hz), 7.55 (1H, dd, J=8.5 Hz, 1.8 Hz), 4.65 (s, 2H). |
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