ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase编号: 10274
• 分子式: C13H10F3NO3
• 平均质量: 285.2186096
• 单一同位素质量: 285.06127785
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)OCC)O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: XSNJFNKOHAUNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
• 别名: Ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate; 4-HYDROXY-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ETHYL ESTER

登记号

• CAS号: 23851-84-5
• MDL号: MFCD00173387
• PubChem SID: 160973581
• PubChem CID: 266337

理论计算性质

• Acid pKa: 10.29754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7154553
• LogD (pH = 7.4): 3.7149315
• Log P: 3.7154686
• 摩尔折射率: 64.7078 cm^3
• 极化性: 24.94486 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%