6-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile sodium

• ChemBase编号: 165140
• 分子式: C6H4N2NaO2
• 平均质量: 159.09793
• 单一同位素质量: 159.01704666
• SMILES: c1(ccc([nH]c1=O)O)C#N.[Na]
• Canonical SMILES: Oc1ccc(c(=O)[nH]1)C#N.[Na]
• InChI: InChI=1S/C6H4N2O2.Na/c7-3-4-1-2-5(9)8-6(4)10;/h1-2H,(H2,8,9,10)
• InChIKey: OGCUILIKTBJKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile sodium
• IUPAC传统名: 6-hydroxy-2-oxo-1H-pyridine-3-carbonitrile sodium
• 别名: 1,2-Dihydro-6-hydroxy-2-oxo-3-pyridinecarbonitrile Sodium; 2,6-Dihydroxynicotinonitrile Sodium; 3-Cyano-2,6-dihydroxypyridine Sodium; 3-Cyano-6-hydroxy-2(1H)-pyridinone Sodium; 3-Cyano-6-hydroxypyridone Sodium; NSC 329880 Sodium; 3-Cyano-6-hydroxypyridone Sodium Salt

登记号

• CAS号: 91467-46-8
• PubChem SID: 162259273
• PubChem CID: 71315054

理论计算性质

• Acid pKa: 6.1625686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.110331185
• LogD (pH = 7.4): -0.8805872
• Log P: -0.035297908
• 摩尔折射率: 44.3774 cm^3
• 极化性: 12.3244915 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C987510

A metabolite of 1-Ethoxymethyl-5-fluorouracil (EM-FU), a fluorinated pyrimidine derived from 5-FU.

参考文献

• Fujii, S., et al.: J. Cancer Res., 80, 173 (1989)