8-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 287075
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1cc2c([nH]c(=O)cc2)c(c1)O
• Canonical SMILES: O=c1ccc2c([nH]1)c(O)ccc2
• InChI: InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)
• InChIKey: ZXZKYYHTWHJHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-hydroxyquinolin-2(1H)-one
• Synonyms: 2,8-Dihydroxyquinoline

Database IDs

• CAS Number: 15450-76-7
• MDL Number: MFCD00216696
• PubChem SID: 180672606
• PubChem CID: 97250

CALCULATED PROPERTIES

• Acid pKa: 8.693051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2933005
• LogD (pH = 7.4): 1.2721508
• Log P: 1.2935771
• Molar Refractivity: 47.2601 cm^3
• Polarizability: 16.758451 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%