2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 258141
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: c1(c(n(c(=O)cc1C)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc(=O)n(c1C)c1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-9-8-12(16)15(10(2)13(9)14(17)18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,17,18)
• InChIKey: RFKDVOHGQMOTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-6-oxo-1-phenylpyridine-3-carboxylic acid
• 别名: 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD11857776
• PubChem SID: 164314051
• PubChem CID: 39870389

理论计算性质

• Acid pKa: 3.526588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18712993
• LogD (pH = 7.4): -1.588294
• Log P: 1.7789843
• 摩尔折射率: 68.8199 cm^3
• 极化性: 25.558805 Å^3
• 极化表面积: 57.61 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

• 疏水性(logP): 1.747

产品相关信息

• 纯度: 95%