6-hydroxy-1,2-dihydropyridin-2-one

• ChemBase ID: 125235
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: O=c1cccc(O)[nH]1
• Canonical SMILES: Oc1cccc(=O)[nH]1
• InChI: InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)
• InChIKey: WLFXSECCHULRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-hydroxy-2(1H)-pyridinone
• Synonyms: 2(1H)-Pyridinone; 6-hydroxy- 2(1H)-Pyridone6-hydroxy- (7CI,8CI)1-Deazauracil2-Hydroxy-6-pyridinone6-Hydroxy-2-pyridone; 2,6-Dihydroxypyridine

Database IDs

• CAS Number: 626-06-2
• PubChem SID: 162219585
• PubChem CID: 69371
• CHEBI ID: 17681
• Chemspider ID: 62580
• KEGG ID: C03056
• Wikipedia Title: 2,6-Dihydroxypyridine

CALCULATED PROPERTIES

• Acid pKa: 9.227271
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.15276359
• LogD (pH = 7.4): 0.14652538
• Log P: 0.15284348
• Molar Refractivity: 39.3238 cm^3
• Polarizability: 10.597298 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble (41g/L) in water
• Apperance: colorless crystalline
• Melting Point: 190-191 ^oC (463.15-464.15 K)
• Boiling Point: 387.2 ± 42.0 ^oC (660.35 ± 313.15 K)
• Density: 1.379 ± 0.06 g/cm^3