4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 34944
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1c(c2c([nH]c1=O)cccc2)O
• Canonical SMILES: O=c1cc(O)c2c([nH]1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
• InChIKey: HDHQZCHIXUUSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxyquinolin-2(1H)-one
• Synonyms: 4-Hydroxyquinolin-2(1H)-one

Database IDs

• CAS Number: 86-95-3
• MDL Number: MFCD00277932
• PubChem SID: 160998251
• PubChem CID: 54680871

CALCULATED PROPERTIES

• Acid pKa: 7.3052754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83685815
• LogD (pH = 7.4): 0.49342465
• Log P: 0.84359545
• Molar Refractivity: 47.1715 cm^3
• Polarizability: 16.764582 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Classification: Derivatives & analogs of Natural Compounds