1-[(dimethylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 62419
• 分子式: C10H12N2O4
• 平均质量: 224.21328
• 单一同位素质量: 224.07970687
• SMILES: c1(cn(c(=O)cc1)CC(=O)N(C)C)C(=O)O
• Canonical SMILES: CN(C(=O)Cn1cc(ccc1=O)C(=O)O)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)9(14)6-12-5-7(10(15)16)3-4-8(12)13/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: FEALAFGIADPYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(dimethylcarbamoyl)methyl]-6-oxopyridine-3-carboxylic acid
• 别名: 1-Dimethylcarbamoylmethyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD11115833
• PubChem SID: 162028158
• PubChem CID: 28280497

理论计算性质

• Acid pKa: 3.5721385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1282396
• LogD (pH = 7.4): -4.5585756
• Log P: -1.2060153
• 摩尔折射率: 56.6414 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false