ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate

• ChemBase编号: 93038
• 分子式: C14H9F6NO3
• 平均质量: 353.2165792
• 单一同位素质量: 353.04866247
• SMILES: n1cc(c(c2c1cc(cc2C(F)(F)F)C(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22)
• InChIKey: JQOVUCWBEJXIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate
• 别名: Ethyl 5,7-bis(trifluoromethyl)-4-hydroxyquinoline-3-carboxylate

登记号

• MDL号: MFCD00269340
• PubChem SID: 162079736
• PubChem CID: 2737156

理论计算性质

• Acid pKa: 10.655492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.593308
• LogD (pH = 7.4): 4.593081
• Log P: 4.593317
• 摩尔折射率: 70.6815 cm^3
• 极化性: 26.431664 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant