1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 264216
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1(c(=O)n(CC(=O)N(CC)CC)ccc1)C(=O)O
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)C(=O)O)CC
• InChI: InChI=1S/C12H16N2O4/c1-3-13(4-2)10(15)8-14-7-5-6-9(11(14)16)12(17)18/h5-7H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: UYOSQISEUBTHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-2-oxopyridine-3-carboxylic acid
• 别名: 1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD13196281
• PubChem SID: 164320126
• PubChem CID: 45792520

理论计算性质

• Acid pKa: 4.141373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7145295
• LogD (pH = 7.4): -3.4126873
• Log P: -0.3402102
• 摩尔折射率: 66.2137 cm^3
• 极化性: 24.635761 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114 - 116°C
• 疏水性(logP): 0.792

产品相关信息

• 纯度: 95%