ethyl 2-(3-bromo-5-fluorophenyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 807512
• 分子式: C12H9BrFNO2S
• 平均质量: 330.1727632
• 单一同位素质量: 328.95213975
• SMILES: s1c(ncc1C(=O)OCC)c1cc(cc(c1)F)Br
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-15-11(18-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
• InChIKey: USIILDRBAFUUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-bromo-5-fluorophenyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(3-bromo-5-fluorophenyl)-1,3-thiazole-5-carboxylate
• 别名: 2-(3-BROMO-5-FLUORO-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.060984
• LogD (pH = 7.4): 4.0609875
• Log P: 4.060988
• 摩尔折射率: 80.7652 cm^3
• 极化性: 27.317017 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%