4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase编号: 100536
• 分子式: C11H5BrF3NO2
• 平均质量: 320.0621096
• 单一同位素质量: 318.94557507
• SMILES: n1c(c(c(c2ccccc12)Br)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(Br)c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C11H5BrF3NO2/c12-8-5-3-1-2-4-6(5)16-9(11(13,14)15)7(8)10(17)18/h1-4H,(H,17,18)
• InChIKey: IMXGCAYXSYGXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC传统名: 4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid
• 别名: 4-Bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid 97%

登记号

• MDL号: MFCD08458126
• PubChem SID: 162086976
• PubChem CID: 11120770

理论计算性质

• Acid pKa: 3.5216796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8501037
• LogD (pH = 7.4): 0.4521351
• Log P: 3.8209348
• 摩尔折射率: 60.46 cm^3
• 极化性: 23.49757 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true