5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 44473
• 分子式: C14H9F3INO3
• 平均质量: 423.1258396
• 单一同位素质量: 422.95792581
• SMILES: c1(cn(c(=O)c(c1)C(=O)O)Cc1ccc(cc1)C(F)(F)F)I
• Canonical SMILES: Ic1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C14H9F3INO3/c15-14(16,17)9-3-1-8(2-4-9)6-19-7-10(18)5-11(12(19)20)13(21)22/h1-5,7H,6H2,(H,21,22)
• InChIKey: ZGXXTAMVMJKHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• 别名: 5-Iodo-2-oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid

登记号

• MDL号: MFCD09027178
• PubChem SID: 162049236
• PubChem CID: 18526275

理论计算性质

• Acid pKa: 3.0218735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82099843
• LogD (pH = 7.4): -0.2083385
• Log P: 3.263599
• 摩尔折射率: 82.8765 cm^3
• 极化性: 30.33272 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: 202 - 205 °C; 202-205°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%