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

• ChemBase编号: 43105
• 分子式: C8H7N3O4
• 平均质量: 209.15888
• 单一同位素质量: 209.04365572
• SMILES: [nH]1c(=O)n(c(c(c1=O)C#N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(=O)[nH]c(=O)n(c1C)CC(=O)O
• InChI: InChI=1S/C8H7N3O4/c1-4-5(2-9)7(14)10-8(15)11(4)3-6(12)13/h3H2,1H3,(H,12,13)(H,10,14,15)
• InChIKey: AIONAEISTHAXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyano-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC传统名: (5-cyano-6-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• 别名: 2-[5-Cyano-6-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]acetic acid; 1-(Carboxymethyl)-5-cyano-2,4-dioxo-6-methyl-1,2,3,4-tetrahydropyrimidine; 1-(Carboxymethyl)-5-cyano-6-methyluracil; (5-Cyano-3,4-dihydro-2,4-dioxo-6-methylpyrimidin-1(2H)-yl)acetic acid

登记号

• CAS号: 5900-45-8
• MDL号: MFCD09607900
• PubChem SID: 162047868
• PubChem CID: 24213783

理论计算性质

• Acid pKa: 1.7665772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.145056
• LogD (pH = 7.4): -6.602367
• Log P: -1.1397003
• 摩尔折射率: 47.8233 cm^3
• 极化性: 17.549845 Å^3
• 极化表面积: 110.5 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

• 熔点: 271 - 274 °C; 271-274°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%