5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione

• ChemBase编号: 169126
• 分子式: C4H5FN2O3
• 平均质量: 148.0925032
• 单一同位素质量: 148.02842025
• SMILES: N1C(=O)C(C(NC1=O)O)F
• Canonical SMILES: O=C1NC(O)C(C(=O)N1)F
• InChI: InChI=1S/C4H5FN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1-2,8H,(H2,6,7,9,10)
• InChIKey: AWONXBGDFDRWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione
• IUPAC传统名: 5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione
• 别名: 5-Fluorodihydro-6-hydroxy-2,4(1H,3H)-pyrimidinedione; NSC 528189; 5-Fluoro-6-hydroxyhydro Uracil(Mixture of Diastereomers)

登记号

• CAS号: 37103-91-6
• PubChem SID: 162263258
• PubChem CID: 3650

理论计算性质

• Acid pKa: 9.066033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.401615
• LogD (pH = 7.4): -1.4106655
• Log P: -1.4014983
• 摩尔折射率: 26.4215 cm^3
• 极化性: 10.587438 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Pink Solid
• 熔点: >261°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F591740

An impurity of 5-Fluorouracil (F596000).

参考文献

• Lozeron, Homer A., et al.: Biochemistry, 3, 1844 (1964)