6-(4-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase编号: 31864
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: c1(=O)n(c(cc(n1)C(=O)O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1cc(nc(=O)n1C)C(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-15-11(7-10(12(16)17)14-13(15)18)8-3-5-9(19-2)6-4-8/h3-7H,1-2H3,(H,16,17)
• InChIKey: JZPFMUBFSIKHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
• IUPAC传统名: 6-(4-methoxyphenyl)-1-methyl-2-oxopyrimidine-4-carboxylic acid
• 别名: 6-(4-Methoxy-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyrimidine-4-carboxylic acid; 6-(4-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

登记号

• MDL号: MFCD09854807
• PubChem SID: 160995171
• PubChem CID: 17599445

理论计算性质

• Acid pKa: 2.6791196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8107708
• LogD (pH = 7.4): -2.569217
• Log P: 0.93317217
• 摩尔折射率: 68.3932 cm^3
• 极化性: 25.499727 Å^3
• 极化表面积: 79.2 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

详细说明

InterBioScreen - BB_SC-5153

Tautomers