2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

• ChemBase编号: 113395
• 分子式: C7H8N2O4
• 平均质量: 184.14942
• 单一同位素质量: 184.04840675
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
• InChIKey: GFWWREGOTNQVGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 38580-22-2
• MDL号: MFCD03795557; MFCD03006091
• PubChem SID: 162097901
• PubChem CID: 743202

理论计算性质

• Acid pKa: 3.9170835
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7225807
• LogD (pH = 7.4): -4.3385696
• Log P: -1.133341
• 摩尔折射率: 42.4119 cm^3
• 极化性: 15.808021 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.026

产品相关信息

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