2-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetic acid

• ChemBase编号: 250729
• 分子式: C10H11FN2O5
• 平均质量: 258.2031432
• 单一同位素质量: 258.06519968
• SMILES: n1(c(=O)n(cc(c1=O)F)C1OCCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(cc(c1=O)F)C1CCCO1
• InChI: InChI=1S/C10H11FN2O5/c11-6-4-12(7-2-1-3-18-7)10(17)13(9(6)16)5-8(14)15/h4,7H,1-3,5H2,(H,14,15)
• InChIKey: XPFDWZAZTFWOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetic acid
• IUPAC传统名: [5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]acetic acid
• 别名: (5-fluoro-2,6-dioxo-3-tetrahydrofuran-2-yl-3,6-dihydropyrimidin-1(2H)-yl)acetic acid

登记号

• MDL号: MFCD07685851
• PubChem SID: 164306639
• PubChem CID: 16226806

理论计算性质

• Acid pKa: 3.6047955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1652458
• LogD (pH = 7.4): -3.615874
• Log P: -0.27451408
• 摩尔折射率: 55.4827 cm^3
• 极化性: 21.19107 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 - 160°C
• 疏水性(logP): -2.279

产品相关信息

• 纯度: 95%