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

• ChemBase编号: 62373
• 分子式: C10H12N2O4
• 平均质量: 224.21328
• 单一同位素质量: 224.07970687
• SMILES: c1(c(=O)n(CC(=O)N(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(C(=O)Cn1cccc(c1=O)C(=O)O)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)8(13)6-12-5-3-4-7(9(12)14)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: WECXQSWIARDNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(dimethylcarbamoyl)methyl]-2-oxopyridine-3-carboxylic acid
• 别名: 1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 1-Dimethylcarbamoylmethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD09756132
• PubChem SID: 162028112
• PubChem CID: 22308797

理论计算性质

• Acid pKa: 3.9902809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5726414
• LogD (pH = 7.4): -4.2184443
• Log P: -1.0538261
• 摩尔折射率: 56.7165 cm^3
• 极化性: 20.990286 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.266

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%