7-hydroxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 257078
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12c([nH]ccc1=O)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)[nH]ccc2=O
• InChI: InChI=1S/C9H7NO2/c11-6-1-2-7-8(5-6)10-4-3-9(7)12/h1-5,11H,(H,10,12)
• InChIKey: VJOPQSBUEFGOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 7-hydroxy-1H-quinolin-4-one
• Synonyms: 7-hydroxyquinolin-4(1H)-one

Database IDs

• MDL Number: MFCD09260461
• PubChem SID: 164312988
• PubChem CID: 39869818

CALCULATED PROPERTIES

• Acid pKa: 7.939665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6447997
• LogD (pH = 7.4): 1.5370479
• Log P: 1.6463647
• Molar Refractivity: 46.9996 cm^3
• Polarizability: 16.678053 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%