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CAS No. : | 701-34-8 | MDL No. : | MFCD00051977 |
Formula : | C6H6BrNO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | STYQHICBPYRHQK-UHFFFAOYSA-N |
M.W : | 236.09 | Pubchem ID : | 69696 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.14 |
TPSA : | 68.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 0.83 |
Log Po/w (XLOGP3) : | 1.36 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 0.66 |
Consensus Log Po/w : | 1.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.75 mg/ml ; 0.00318 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.4 |
Solubility : | 0.936 mg/ml ; 0.00396 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.82 |
Solubility : | 0.355 mg/ml ; 0.0015 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | With ammonia In methanol | Preparation of 4-bromobenzenesulfonamide 4-Bromobenzenesulfonyl chloride (1.0 g, 3.9 mmol), methanol/ammonia solution (5 mL, excess), and methanol (5 mL) were mixed together in a 25 mL-single neck flask and stirred overnight under a nitrogen atmosphere. In the morning, the reaction was concentrated under reduced vacuum to yield intermediate title compound (1.13 g, 100percent) as a white solid. This material was used without further purification. Ion spray M.S. 235.9 (M*). |
100% | With ammonia In methanol | Preparation of 4-Bromobenzenesulfonamide 4-Bromobenzenesulfonyl chloride (1.0 g, 3.9 mmol), methanol/ammonia solution (5 mL, excess), and methanol (5 mL) were mixed together in a 25 mL-single neck flask and stirred overnight under a nitrogen atmosphere. In the morning, the reaction was concentrated under reduced vacuum to yield intermediate title compound (1.13 g, 100percent) as a white solid. This material was used without further purification. Ion spray M.S. 235.9 (M*). |
95% | With ammonia In 1,4-dioxane at 0℃; | Example 16; 239 240 241Part A:Ammonia gas was bubbled into a solution of compound 239 (1.00 g, 3.91 mmol) in 1 ,4-dioxane (20 ml_) at O0C (ice-bath) until thin layer chromatography indicated the consumption of starting material. The reaction mixture was filtered to remove the solids, rinsed the solids with dichloromethane. The filtrate was concentrated under vacuum to a white solid. This white solid was recrystallized from ethyl actetate to afford compound 240 as a white solid 0.88 g (95percent). 1H NMR (400 MHz, DMSO-d6) δ 7.77 (m, 2H)1 7.72 (m, 2H), 7.45 (bs, 2H). |
85% | With ammonium derivatives In methanol at 20℃; for 1 h; | Concentrated ammonia solution (12 mL) was added dropwise over 15 minutes to a stirred solution of 4-bromobenzenesulfonyl chloride (6.0 g, 23.6 mmol) in MeOH (60 mL) at room temperature. The mixture was stirred for one hour then concentrated under reduced pressure to leave a solid which was taken up in cold water (50 mL). The solid was collected by filtration, washed with water (2 x 10 mL) and dried to give the title compound (5.0 g, 85percent) as a white solid. |