1-methyl-2-oxo-6-phenyl-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase编号: 31863
• 分子式: C12H10N2O3
• 平均质量: 230.2194
• 单一同位素质量: 230.06914219
• SMILES: c1(=O)n(c(cc(n1)C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)c1cc(c2ccccc2)n(c(=O)n1)C
• InChI: InChI=1S/C12H10N2O3/c1-14-10(8-5-3-2-4-6-8)7-9(11(15)16)13-12(14)17/h2-7H,1H3,(H,15,16)
• InChIKey: ZPKRSBLFSOBVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-6-phenyl-1,2-dihydropyrimidine-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-6-phenylpyrimidine-4-carboxylic acid
• 别名: 1-Methyl-2-oxo-6-phenyl-1,2-dihydro-pyrimidine-4-carboxylic acid; 1-methyl-2-oxo-6-phenyl-1,2-dihydropyrimidine-4-carboxylic acid

登记号

• MDL号: MFCD11053210
• PubChem SID: 160995170
• PubChem CID: 28284410

理论计算性质

• Acid pKa: 3.067265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3100551
• LogD (pH = 7.4): -2.375198
• Log P: 1.0908434
• 摩尔折射率: 61.93 cm^3
• 极化性: 22.955215 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 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