6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase编号: 117953
• 分子式: C6H6N2O4
• 平均质量: 170.12284
• 单一同位素质量: 170.03275668
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c1-2-3(5(10)11)4(9)8-6(12)7-2/h1H3,(H,10,11)(H2,7,8,9,12)
• InChIKey: SYBMMHDLFFXREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carboxylic acid
• 别名: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD18432178
• PubChem SID: 162089891
• PubChem CID: 327176

理论计算性质

• 极化性: 14.009688 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 2.9507978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5731924
• LogD (pH = 7.4): -4.5472946
• Log P: -1.0659752
• 摩尔折射率: 37.8627 cm^3

分子性质

理化性质

• 分配系数: -1.114

产品相关信息

• 纯度: 95+%