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

• ChemBase编号: 43097
• 分子式: C7H5N3O4
• 平均质量: 195.1323
• 单一同位素质量: 195.02800566
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)CC(=O)O
• Canonical SMILES: N#Cc1cn(CC(=O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H5N3O4/c8-1-4-2-10(3-5(11)12)7(14)9-6(4)13/h2H,3H2,(H,11,12)(H,9,13,14)
• InChIKey: IOAZBYWRQMHWEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 56673-29-1
• MDL号: MFCD09607899
• PubChem SID: 162047860
• PubChem CID: 21453656

理论计算性质

• Acid pKa: 1.5899494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.452108
• LogD (pH = 7.4): -6.807382
• Log P: -1.341773
• 摩尔折射率: 42.0042 cm^3
• 极化性: 15.754549 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: 236 - 239 °C; 236-239°C
• 分配系数: -1.852

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%; >97%; 95%