3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine

• ChemBase编号: 309037
• 分子式: C8H4BrF3N2S
• 平均质量: 297.0949696
• 单一同位素质量: 295.9230658
• SMILES: c12c(snc2Br)nc(cc1C(F)(F)F)C
• Canonical SMILES: Cc1nc2snc(c2c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3N2S/c1-3-2-4(8(10,11)12)5-6(9)14-15-7(5)13-3/h2H,1H3
• InChIKey: XXVIPNOTHSIXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine
• IUPAC传统名: 3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine
• 别名: 3-bromo-6-methyl-4-(trifluoromethyl)isothiazolo[5,4-b]pyridine

登记号

• CAS号: 296797-19-8
• MDL号: MFCD00470227

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1717248
• LogD (pH = 7.4): 3.171725
• Log P: 3.171725
• 摩尔折射率: 55.0592 cm^3
• 极化性: 20.339527 Å^3
• 极化表面积: 25.78 Å^2