6-hydroxy-5-methylpyrimidine-4-carboxylic acid

• ChemBase编号: 289803
• 分子式: C6H6N2O3
• 平均质量: 154.12344
• 单一同位素质量: 154.03784206
• SMILES: O=C(c1ncnc(O)c1C)O
• Canonical SMILES: OC(=O)c1ncnc(c1C)O
• InChI: InChI=1S/C6H6N2O3/c1-3-4(6(10)11)7-2-8-5(3)9/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: UCGQDPAMFRDQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-methylpyrimidine-4-carboxylic acid
• IUPAC传统名: 6-hydroxy-5-methylpyrimidine-4-carboxylic acid
• 别名: 6-Hydroxy-5-methylpyrimidine-4-carboxylic acid

登记号

• CAS号: 1159010-94-2
• PubChem SID: 180675334
• PubChem CID: 53308488

理论计算性质

• Acid pKa: 3.342544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3048306
• LogD (pH = 7.4): -2.5328066
• Log P: 0.8974823
• 摩尔折射率: 36.9421 cm^3
• 极化性: 13.407817 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%