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CAS No. : | 53473-85-1 | MDL No. : | MFCD01658890 |
Formula : | C7H6N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPUJHVNRGNTQPL-UHFFFAOYSA-N |
M.W : | 150.20 | Pubchem ID : | 198293 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.02 |
TPSA : | 67.15 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.37 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 1.89 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 2.47 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.508 mg/ml ; 0.00338 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.326 mg/ml ; 0.00217 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.384 mg/ml ; 0.00256 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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 |
---|---|---|
85% | With water; iron; acetic acid In ethyl acetate at 65℃; for 1 h; | 5-Nitrobenzo[d]isothiazole (305 mg, 1.69 mmol), 5percent AcOH (aq.) (12 ml.) and EtOAc (12 ml.) at 65 °C was treated with iron powder (325 mesh, 473 mg) and stirred rapidly for 1 h. The mixture was cooled to ambient temperature, diluted with water and EtOAc and filtered through dicalite. The organic layer was separated and the aqueous layer extracted with further EtOAc. The combined organic extracts were washed with brine, dried (MgSO4) and concentrated in vacuo to give the title compound as a yellow solid (220 mg, 85 percent). Data for 5-aminobenzo[d]isothiazole : MS (ESI) m/z: 151 ([M+H]+). |
85% | With iron; acetic acid In water; ethyl acetate at 65℃; for 1 h; | 5-Nitrobenzo[d]isothiazole (305 mg, 1.69 mmol), 5percent AcOH (aq.) (12 mL) and EtOAc (12 mL) at 65 C. was treated with iron powder (325 mesh, 473 mg) and stirred rapidly for 1 h. The mixture was cooled to ambient temperature, diluted with water and EtOAc and filtered through dicalite. The organic layer was separated and the aqueous layer extracted with further EtOAc. The combined organic extracts were washed with brine, dried (MgSO4) and concentrated in vacuo to give the title compound as a yellow solid (220 mg, 85percent).Data for 5-aminobenzo[d]isothiazole: MS (ESI) m/z: 151 ([M+H]+). |
61.7% | With iron In ethanolAcidic conditions; Reflux | To a solution of crude Example 1 lb in EtOH (20 mL) was added with iron powder (986 mg, 17.6 mmol, 3.2 eq.) and HC1 (1 mL) in one batch, heated to reflux. TLC indicated the fully consumption of Example 1 lb. The mixture then firstly filtrated; the residue was extracted with EtOAc (50 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product (Example 11c, 1.85 g, yield 61.7percent) as a yellow solid. LCMS [M+H]+=151.1 |
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