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

• ChemBase编号: 14029
• 分子式: C6H6N2O4
• 平均质量: 170.12284
• 单一同位素质量: 170.03275668
• SMILES: n1(c(=O)[nH]c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-2H,3H2,(H,10,11)(H,7,9,12)
• InChIKey: ZFNQFXDDQAEAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC传统名: (2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid; (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid; (2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetic acid; (2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid

登记号

• CAS号: 4113-97-7
• MDL号: MFCD00458007
• PubChem SID: 160977336
• PubChem CID: 255733

理论计算性质

• Acid pKa: 3.4159596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2259479
• LogD (pH = 7.4): -4.553379
• Log P: -1.1536316
• 摩尔折射率: 36.9506 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: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 279 - 281°C
• 疏水性(logP): -1.189

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

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