ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate

• ChemBase编号: 797126
• 分子式: C13H9BrF3NO4
• 平均质量: 380.1140696
• 单一同位素质量: 378.96670443
• SMILES: c1c(c2c(cc1OC(F)(F)F)c(c(cn2)C(=O)OCC)O)Br
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2Br)OC(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO4/c1-2-21-12(20)8-5-18-10-7(11(8)19)3-6(4-9(10)14)22-13(15,16)17/h3-5H,2H2,1H3,(H,18,19)
• InChIKey: IWOPISBIYRRABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC传统名: ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• 别名: Ethyl 8-broMo-4-hydroxy-6-(trifluoroMethoxy)quinoline-3-carboxylate

登记号

• CAS号: 1072944-81-0

理论计算性质

• Acid pKa: 10.339484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.037472
• LogD (pH = 7.4): 5.0369964
• Log P: 5.037484
• 摩尔折射率: 69.4272 cm^3
• 极化性: 28.794405 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%