2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 269510
• 分子式: C6H6N2O3
• 平均质量: 154.12344
• 单一同位素质量: 154.03784206
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-7-2-4(6(10)11)5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: CYCCXSJJYXCULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC传统名: 2-methyl-4-oxo-3H-pyrimidine-5-carboxylic acid
• 别名: 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid; 2-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid

登记号

• CAS号: 18529-69-6
• MDL号: MFCD20502660; MFCD08704418
• PubChem SID: 164325420
• PubChem CID: 295779

理论计算性质

• Acid pKa: 3.6459985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7729
• LogD (pH = 7.4): -4.253674
• Log P: -0.92184085
• 摩尔折射率: 35.424 cm^3
• 极化性: 13.418496 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 310 - 312°C
• 疏水性(logP): -0.582

产品相关信息

• 纯度: 95%