6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 41807
• 分子式: C14H10F3NO3
• 平均质量: 297.2293096
• 单一同位素质量: 297.06127785
• SMILES: c1(cn(c(=O)cc1)Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3/c15-14(16,17)11-4-1-9(2-5-11)7-18-8-10(13(20)21)3-6-12(18)19/h1-6,8H,7H2,(H,20,21)
• InChIKey: YQPYIHMFARMRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• 别名: 6-Oxo-1-[4-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylic acid; 1-[4-(Trifluoromethyl)benzyl]pyridin-2-one-5-carboxylic acid 97%

登记号

• MDL号: MFCD00243721
• PubChem SID: 162046570
• PubChem CID: 2775910

理论计算性质

• Acid pKa: 3.3849921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17599508
• LogD (pH = 7.4): -1.1287469
• Log P: 2.2779133
• 摩尔折射率: 69.5275 cm^3
• 极化性: 24.972097 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 251 - 253 °C; 251-253°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; >97%