5-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 43388
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: [nH]1c2c(ccc1=O)c(O)ccc2
• Canonical SMILES: O=c1ccc2c([nH]1)cccc2O
• InChI: InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)
• InChIKey: XOXGLLQTNQBDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5-hydroxy-2-quinolone
• Synonyms: 1,2-Dihydro-5-hydroxy-2-oxoquinoline; 5-Hydroxy-quinolin-2(1H)-one; 5-Hydroxy-2(1H)-quinolone; 5-Hydroxycarbostyril; 5-Hydroxyquinolin-2(1H)-one; NSC 134652; 5-Hydroxyquinolin-2(1H)-one; 5-Hydroxy-2(1H)-quinolinone

Database IDs

• CAS Number: 31570-97-5
• MDL Number: MFCD02181132
• PubChem SID: 162048151
• PubChem CID: 5382213

CALCULATED PROPERTIES

• Acid pKa: 9.032002
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2934502
• LogD (pH = 7.4): 1.2836229
• Log P: 1.2935771
• Molar Refractivity: 47.2601 cm^3
• Polarizability: 16.758617 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-white Solid
• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%