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

• ChemBase ID: 165140
• Molecular Formular: C6H4N2NaO2
• Molecular Mass: 159.09793
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile sodium
• IUPAC Traditional name: 6-hydroxy-2-oxo-1H-pyridine-3-carbonitrile sodium
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 6.1625686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.110331185
• LogD (pH = 7.4): -0.8805872
• Log P: -0.035297908
• Molar Refractivity: 44.3774 cm^3
• Polarizability: 12.3244915 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987510

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

REFERENCES

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