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

• ChemBase编号: 283983
• 分子式: C6H4F2N2O4
• 平均质量: 206.1037664
• 单一同位素质量: 206.01391306
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1c[nH]c(=O)[nH]c1=O)(F)F
• InChI: InChI=1S/C6H4F2N2O4/c7-6(8,4(12)13)2-1-9-5(14)10-3(2)11/h1H,(H,12,13)(H2,9,10,11,14)
• InChIKey: LLWKVIGWHGSBNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22056450
• PubChem SID: 180669514
• PubChem CID: 72125205

理论计算性质

• Acid pKa: 2.5685837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4023077
• LogD (pH = 7.4): -4.127638
• Log P: -0.5674052
• 摩尔折射率: 36.7116 cm^3
• 极化性: 13.923862 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

• 熔点: 188 - 190°C
• 疏水性(logP): -1.088

产品相关信息

• 纯度: 95%