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

• ChemBase ID: 292316
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: Oc1ccc(Cl)c(=O)[nH]1
• Canonical SMILES: Oc1ccc(c(=O)[nH]1)Cl
• InChI: InChI=1S/C5H4ClNO2/c6-3-1-2-4(8)7-5(3)9/h1-2H,(H2,7,8,9)
• InChIKey: GPWUYKPIDBYTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-6-hydroxy-1H-pyridin-2-one
• Synonyms: 3-Chloro-6-hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 103792-71-8
• PubChem SID: 180677847
• PubChem CID: 14049638

CALCULATED PROPERTIES

• Acid pKa: 6.5149193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77361614
• LogD (pH = 7.4): -0.12128712
• Log P: 0.8136291
• Molar Refractivity: 44.1151 cm^3
• Polarizability: 12.528249 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%