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CAS No. : | 774549-97-2 | MDL No. : | MFCD01524977 |
Formula : | C19H17Cl2N3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GIEHIZKCIZLXLF-UHFFFAOYSA-N |
M.W : | 422.33 | Pubchem ID : | 1241327 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 115.83 |
TPSA : | 61.89 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 : | Yes |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 3.29 |
Log Po/w (XLOGP3) : | 4.19 |
Log Po/w (WLOGP) : | 4.37 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.05 |
Consensus Log Po/w : | 3.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.34 |
Solubility : | 0.00194 mg/ml ; 0.00000459 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.2 |
Solubility : | 0.00267 mg/ml ; 0.00000633 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.06 |
Solubility : | 0.000037 mg/ml ; 0.0000000875 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
93.3% | With triethylamine In dichloromethane at 0 - 20℃; | General procedure: To a stirred solution of 7-chloro-4-piperazin-1-yl-quinoline (2) (0.25 g, 1 mmol) in 8–10 mL of DCM at 0 °C was added triethylamine (0.12 mL, 1.26 mmol). Different aryl sulfonyl chlorides (1 mmol) were added dropwise/portion wise and the resulting solution was stirred further for 15 min at 0 °C and then stirred at room temperature for different time intervals. On reaction completion (TLC), the reaction mix was diluted with 20 mL water and 20 mL DCM and partitioned in separating funnel, where the organic layer was washed with water (3 × 20 mL) before being separated and dried over sodium sulfate to yield compound 3 in which was recrystallized in DCM:Hexane to yield pure products in 85–95percent yields. |