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CAS No. : | 1310923-28-4 | MDL No. : | MFCD12757044 |
Formula : | C9H13ClFN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VVIJOOJNOZEOGM-FVGYRXGTSA-N |
M.W : | 189.66 | Pubchem ID : | 53484714 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.65 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.61 |
Log Po/w (WLOGP) : | 3.13 |
Log Po/w (MLOGP) : | 2.91 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.9 |
Solubility : | 0.24 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.296 mg/ml ; 0.00156 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.137 mg/ml ; 0.000723 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
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 |
---|---|---|
100 % ee | ||
100 % ee |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With caesium carbonate In dimethyl sulfoxide at 20℃; for 17h; | 47.1 Step 1. Preparation of 5-chloro-N-(2,4-dimethoxybenzyl)-2-fluoro-4-((1-phenylcyclopropyl)amino)-N-(thiazol-2-yl)benzenesulfonamide General procedure: To a solution of 5-chloro-N-(2,4-dimethoxybenzyl)-2,4-difluoro-N-(thiazol-2-yl)benzenesulfonamide (0.250 g, 0.543 mmol) and 1-phenylcyclopropan-1-amine (0.072 mg, 0.543 mmol) in anhydrous dimethyl sulfoxide (5 mL) was added cesium carbonate (0.424 g, 1.30 mmol) and the reaction mixture was at ambient temperature for 17 h. The reaction mixture was diluted with ethyl acetate (5 mL) and water (5 mL) and the aqueous phase was extracted with ethyl acetate (3×3 mL). The combined organic phases were washed with brine (5 mL), dried over anhydrous sodium sulfate, and filtered. Concentration of the filtrate in vacuo and purification of the residue by column chromatography, eluting with a gradient of 12 to 80% of ethyl acetate, provided the title compound as a colorless solid (0.253 g, 81% yield): 1H NMR (300 MHz, CDCl3) δ7.71 (d, J=6.6 Hz, 1H), 7.40-7.23 (m, 3H), 7.22-7.13 (m, 2H), 7.05 (d, J=7.5 Hz, 2H), 6.97-6.89 (m, 1H), 6.41 (d, J=12.3 Hz, 1H), 6.34 (d, J=8.4 Hz, 1H), 6.31 (s, 1H), 5.67 (s, 1H), 5.16 (s, 2H), 3.74 (s, 3H), 3.67 (s, 3H), 1.42 (s, 2H), 1.37 (s, 2H). |
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