methyl 8-methyl-4-oxo-5-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate

• ChemBase编号: 291506
• 分子式: C13H10F3NO3
• 平均质量: 285.2186096
• 单一同位素质量: 285.06127785
• SMILES: O=C(c1[nH]c2c(c(C(F)(F)F)ccc2C)c(=O)c1)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)c(C)ccc2C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-6-3-4-7(13(14,15)16)10-9(18)5-8(12(19)20-2)17-11(6)10/h3-5H,1-2H3,(H,17,18)
• InChIKey: LGZHBJCNZIYFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-methyl-4-oxo-5-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate
• IUPAC传统名: methyl 8-methyl-4-oxo-5-(trifluoromethyl)-1H-quinoline-2-carboxylate
• 别名: Methyl 8-methyl-4-oxo-5-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate

登记号

• CAS号: 1187386-20-4
• MDL号: MFCD12756446
• PubChem SID: 180677037
• PubChem CID: 46739171

理论计算性质

• Acid pKa: 6.51416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3480537
• LogD (pH = 7.4): 3.3480542
• Log P: 3.3480537
• 摩尔折射率: 68.108 cm^3
• 极化性: 23.569458 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%