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CAS No. : | 13578-51-3 | MDL No. : | MFCD00458591 |
Formula : | C9H9N3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GFWABQNSSIQCLB-UHFFFAOYSA-N |
M.W : | 223.25 | Pubchem ID : | 3505424 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.06 |
TPSA : | 73.23 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) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 0.24 |
Consensus Log Po/w : | 1.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.508 mg/ml ; 0.00228 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.398 mg/ml ; 0.00178 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.298 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
83.7% | With triethylamine In dichloromethane | 1-(p-toluenesulfonyl)-1,2,4-triazole (10) 1,2,4-triazole (9.28 g) was suspended in dichloromethane (110 mL) dried over molecular sieves. Triethylamine (13.6 g) was added; the triazole dissolved after triethylamine addition. Tosylchloride (25.62 g;) was added to the reaction mixture over approx. 30 min. The reaction mixture was stirred overnight. Precipitated salt was filtered off. Filtrate was washed with water and dried with Na2SO4. The drying agent was filtered off and filtrate was evaporated on rotary evaporator. Cyclohexane (300 mL) was added to the residue and the mixture was allowed to crystallise overnight. Product was separated by filtration, washed with cyclohexane (50 mL), and dried in oven at 50° C. to give the title compound as white crystalline powder, 25.1 g (83.7percent of theoretical yield; m.p. 105-107° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With N-Bromosuccinimide In 1,4-dioxane at 25℃; for 12 h; | General procedure: Azoles 1 (0.5 mmol), sodium sulfinate 2 (1.0 mmol) and NBS (0.5 mmol) were dissolved in 2 mL of 1,4-dioxane solvent. the reaction mixture was stirred at room temperature under air for 12 h. After the reaction, the resulting mixture was extracted with EtOAc. The combined organic phase was dried over anhydrous Na2SO4 and the solvent was then removed under vacuum. The residue was purified by flash column chromatography on silica gel (petroleumether/ethyl acetate, 3:1) to afford the corresponding product. |