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CAS No. : | 56542-65-5 | MDL No. : | MFCD04940985 |
Formula : | C13H10N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KYMLGUHTWJQVFT-UHFFFAOYSA-N |
M.W : | 258.30 | Pubchem ID : | 3860630 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.27 |
TPSA : | 78.34 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) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 3.25 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 1.5 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.19 |
Solubility : | 0.168 mg/ml ; 0.000652 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.58 |
Solubility : | 0.0675 mg/ml ; 0.000261 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.98 |
Solubility : | 0.0027 mg/ml ; 0.0000104 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.48 |
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 |
---|---|---|
75% | With pyridine In dichloromethane at 20℃; | General procedure: A mixture of 3- or 4-cyanobenzenesulfonyl chloride (605 mg, 3 mmol), the amine (3.3 mmol) and pyridine (736 mg, 9.3 mmol) was stirred overnight at room temperature in abs dichloromethane (40 mL). After removal of the solvent at reduced pressure, nitriles B were obtained by flash column chromatography (dichloromethane) and recrystallisation from ethyl acetate/hexane or toluene.#10; |
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