6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase编号: 179101
• 分子式: C14H10F3NO2
• 平均质量: 281.2299096
• 单一同位素质量: 281.06636323
• SMILES: c1cc(ccc1C(F)(F)F)c1nc(ccc1C(=O)O)C
• Canonical SMILES: Cc1ccc(c(n1)c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H10F3NO2/c1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17/h2-7H,1H3,(H,19,20)
• InChIKey: YUGUBPKDGLBTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• 别名: 6-Methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinecarboxylic Acid; 2-[(4-Trifluoromethyl)phenyl]-6-methyl Nicotinic Acid

登记号

• CAS号: 883241-16-5
• PubChem SID: 164235011
• PubChem CID: 29987752

理论计算性质

• Acid pKa: 2.3582878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5890305
• LogD (pH = 7.4): 0.1966328
• Log P: 2.0093029
• 摩尔折射率: 66.4867 cm^3
• 极化性: 25.515017 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T791345

Shows MTP inhibitory effects.