6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 235379
• 分子式: C13H11NO3
• 平均质量: 229.23134
• 单一同位素质量: 229.07389322
• SMILES: c1(c(=O)[nH]c(c(c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2ccccc2)c([nH]c1=O)C
• InChI: InChI=1S/C13H11NO3/c1-8-10(9-5-3-2-4-6-9)7-11(13(16)17)12(15)14-8/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: WJXDFYJPIUSOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carboxylic acid
• 别名: 6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD18053765
• PubChem SID: 164291289
• PubChem CID: 22405597

理论计算性质

• Acid pKa: 4.0802703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11050887
• LogD (pH = 7.4): -1.7892032
• Log P: 1.3220763
• 摩尔折射率: 64.3157 cm^3
• 极化性: 23.803871 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 258 - 260°C
• 疏水性(logP): 1.657

产品相关信息

• 纯度: 95%