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

• ChemBase编号: 96231
• 分子式: C13H10F3NO4
• 平均质量: 301.2180096
• 单一同位素质量: 301.05619247
• SMILES: n1cc(c(c2c1c(ccc2)OC(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: MVLDLMQMSHLPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate
• 别名: Ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate 97%

登记号

• CAS号: 175278-35-0
• MDL号: MFCD00221480
• PubChem SID: 162082880
• PubChem CID: 2737194

理论计算性质

• Acid pKa: 11.228501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2687283
• LogD (pH = 7.4): 4.2686687
• Log P: 4.2687316
• 摩尔折射率: 61.8044 cm^3
• 极化性: 25.718987 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: true

分子性质

理化性质

• 熔点: 235-240°C

安全信息

• 保存注意事项: Irritant