2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

• ChemBase编号: 308719
• 分子式: C7H8N2O4
• 平均质量: 184.14942
• 单一同位素质量: 184.04840675
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C7H8N2O4/c1-9-6(12)4(2-5(10)11)3-8-7(9)13/h3H,2H2,1H3,(H,8,13)(H,10,11)
• InChIKey: FJJMZDGDHVHOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetic acid
• 别名: (3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetic acid

登记号

• CAS号: 1071308-45-6
• MDL号: MFCD11695658

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7008383
• LogD (pH = 7.4): -4.3164315
• Log P: -1.1117375
• 摩尔折射率: 41.4895 cm^3
• 极化性: 15.808021 Å^3
• 极化表面积: 86.71 Å^2