6-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 171177
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ccc2c(c1)ccc(=O)[nH]2)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)
• InChIKey: AQLYZDRHNHZHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-hydroxy-2-quinolone
• Synonyms: 1,2-Dihydro-6-hydroxy-2-oxoquinoline; 6-Hydroxy-1H-quinolin-2-one; 6-Hydroxyquinoline-(1H)-2-one

Database IDs

• CAS Number: 19315-93-6
• PubChem SID: 164227087
• PubChem CID: 177065

CALCULATED PROPERTIES

• Acid pKa: 9.370139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2935188
• LogD (pH = 7.4): 1.2889773
• Log P: 1.2935771
• Molar Refractivity: 47.2601 cm^3
• Polarizability: 16.75653 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-White Solid
• Melting Point: 299-300°C