quinoline-2,7-diol

• ChemBase ID: 67506
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1c(ccc2ccc(cc12)O)O
• Canonical SMILES: Oc1ccc2c(c1)nc(cc2)O
• InChI: InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)
• InChIKey: DBSPUDKBNOZFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2,7-diol
• IUPAC Traditional name: quinoline-2,7-diol
• Synonyms: 2,7-Dihydroxyquinoline

Database IDs

• CAS Number: 70500-72-0
• MDL Number: MFCD07644575
• PubChem SID: 162033241
• PubChem CID: 10975787

CALCULATED PROPERTIES

• Acid pKa: 8.6523485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1176684
• LogD (pH = 7.4): 2.094742
• Log P: 2.1182272
• Molar Refractivity: 44.2546 cm^3
• Polarizability: 18.153753 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%