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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 213130-43-9 | MDL No. : | MFCD09812743 |
Formula : | C7H3Cl2NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HWCNCOCJCVWMBX-UHFFFAOYSA-N |
M.W : | 236.08 | Pubchem ID : | 18071892 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.25 |
TPSA : | 66.31 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) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.59 |
Log Po/w (XLOGP3) : | 1.99 |
Log Po/w (WLOGP) : | 3.22 |
Log Po/w (MLOGP) : | 1.47 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.347 mg/ml ; 0.00147 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.231 mg/ml ; 0.00098 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.65 |
Solubility : | 0.0531 mg/ml ; 0.000225 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
95% | General procedure: Reference Example 115 (4-Cyano-3-fluorobenzene)sulfonyl chloride To a mixture of 4-amino-2-fluorobenzonitrile (433 mg) and concentrated hydrochloric acid (4 mL) was slowly added an aqueous solution (2 mL) of sodium nitrite (658 mg) at 0C and the mixture was stirred at the same temperature for 15 min. Concentrated hydrochloric acid (2 mL) and copper (II) sulfate (53.1 mg) were added to the reaction mixture, then a solution of sodium bisulfite (3.58 g) in water (6 mL) was added at 0C, and the mixture was stirred at the same temperature for 30 min. Water (50 mL) was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with water and saturated brine, dried over anhydrous magnesium sulfate, and filtrated. The filtrate was concentrated under reduced pressure to give the title compound as a white solid (yield 713 mg, about 100%). 1H-NMR (CDCl3)delta: 7.91-8.00 (3H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; dmap; In dichloromethane; at 80℃; for 0.5h; | 1.18 g of commercially available 3-Chloro-4-cyano-benzenesulfonyl chloride were dissolved in 30 ml dichloromethane. Then 880 mg 5-(6-Trifluoromethyl-pyridin-3-yl)- 2,3-dihydro-1 H-indole were added followed by 15 ml pyridine and 407 mg 4- dimethylaminopyridine. The mixture was stirred at 80C for thirty minutes. The mixture was diluted with 100 ml of dichloromethane and washed with 100ml water and 100 ml saturated NaHCO3 solution. The organic layer was then separated and dried over MgSO4. The solvent was removed in vacuo to obtain 1.49 g 2-Chloro-4-[5-(6- thfluoromethyl-pyridin-3-yl)-2,3-dihydro-indole-1-sulfonyl]-benzonitrile. C21 H13CIF3N3O2S (463.87), MS(ESI+): 464.0 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59.6% | With triethylamine; In tetrahydrofuran; at 26℃; for 1h; | To a solution of 3-chloro-4-cyanobenzene-1 -sulfonyl chloride (1 .5 g, 6.38 mmol, Intermediate 93) in tetrahydrofuran (30 ml_), triethylamine (1.8 ml_, 12.77 mmol, commercial source: Finar) was added at 0 C, followed by 2-aminoethanol (0.38 g, 6.38 mmol, commercial source: Avra). The reaction mixture was allowed to reach 26 C and stirred for 1 h at the same temperature. Upon completion, the reaction was concentrated under reduced pression to afford the crude that was diluted with ethyl acetate (100 ml_). The organic layer was sequently washed with water (2x50 mL) and brine solution (50 mL). The organic layers were combined and dried over anhydrous Na2S04, filtered and the filtrate was concentrated under reduced pressure. The crude was purified by column chromatography (silicagel 100-200 mesh), eluted with 50% ethyl acetate in hexane to afford 3-chloro-4-cyano-N-(2-hydroxyethyl)benzenesulfonamide (1 g, 59.6 %) as an off-white solid. MS m/z [M-H]- = 258.93. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42.5% | With 1,3-dichloro-5,5-dimethylhydantoin; acetic acid; In water; acetonitrile; at 28℃; for 16h; | To a solution of 4-(benzylthio)-2-chlorobenzonitrile (3.5 g, 13.51 mmol, Intermediate 92) in acetonitrile (140 mL), acetic acid (5.25 mL), water (3.5 mL) and 1 ,3-dichloro-5,5- dimethylimidazolidine-2,4-dione (3.1 g, 16.21 mmol, commercial source: Aldrich) was added at 0 C. Reaction was stirred at 28 C for 16 h. Upon completion, the reaction was concentrated under reduced pression to afford the crude that was diluted with ethyl acetate (200 mL). The organic layer was separated and washed with sat. NaHCC>3 solution (3x50 mL). The organic layer was washed with sat. NaCI (50 mL), dried over anhydrous Na2S04and filtered off. Solvent was evaporated under reduced pressure. The crude was purified by column chromatography (silicagel 100-200 mesh), eluted with 10% ethyl acetate in hexane. The pure fractions were collected and concentrated under reduced pressure to afford 3-chloro-4-cyanobenzene-1 -sulfonyl chloride (1.6 g, 42.5 %) as a pale yellow solid. |
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