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

• ChemBase编号: 120185
• 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)n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c1-8-2-3(5(10)11)4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)
• InChIKey: POFQIFXCMBGLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxylic acid
• 别名: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid; 1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid

登记号

• CAS号: 14383-42-7
• MDL号: MFCD20502929; MFCD11099499
• PubChem SID: 162214538
• PubChem CID: 19696230

理论计算性质

• Acid pKa: 2.9606802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5426738
• LogD (pH = 7.4): -4.52563
• Log P: -1.0443718
• 摩尔折射率: 36.9403 cm^3
• 极化性: 14.009688 Å^3
• 极化表面积: 86.71 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

• 疏水性(logP): -0.688

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds