5-hydroxy-1,2-dihydropyridin-2-one

• ChemBase ID: 289783
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: Oc1c[nH]c(=O)cc1
• Canonical SMILES: Oc1ccc(=O)[nH]c1
• InChI: InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)
• InChIKey: CHGPEDOMXOLANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 2(1H)-pyridinone, 5-hydroxy-
• Synonyms: 5-Hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 5154-01-8
• MDL Number: MFCD20442000
• PubChem SID: 180675314
• PubChem CID: 99456

CALCULATED PROPERTIES

• Acid pKa: 10.698095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38215423
• LogD (pH = 7.4): -0.382354
• Log P: -0.38215166
• Molar Refractivity: 29.9376 cm^3
• Polarizability: 10.597298 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%