2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase编号: 256307
• 分子式: C12H8F3NO3
• 平均质量: 271.1920296
• 单一同位素质量: 271.04562778
• SMILES: c1(c(nc2c(c1)cc(OC(F)(F)F)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc(ccc2nc1C)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)5-7-4-8(19-12(13,14)15)2-3-10(7)16-6/h2-5H,1H3,(H,17,18)
• InChIKey: OCKRJOKKUFCTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC传统名: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• 别名: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid

登记号

• MDL号: MFCD10686845
• PubChem SID: 164312217
• PubChem CID: 28819505

理论计算性质

• Acid pKa: 2.0640903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3912717
• LogD (pH = 7.4): 0.037234038
• Log P: 1.8769873
• 摩尔折射率: 54.8973 cm^3
• 极化性: 22.913647 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.742

产品相关信息

• 纯度: 95%