3-bromoquinolin-6-ol

• ChemBase ID: 291947
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Oc1cc2c(cc1)ncc(Br)c2
• Canonical SMILES: Oc1ccc2c(c1)cc(cn2)Br
• InChI: InChI=1S/C9H6BrNO/c10-7-3-6-4-8(12)1-2-9(6)11-5-7/h1-5,12H
• InChIKey: IGCRMJVOMNKTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinolin-6-ol
• IUPAC Traditional name: 3-bromoquinolin-6-ol
• Synonyms: 3-Bromoquinolin-6-ol

Database IDs

• CAS Number: 13669-57-3
• MDL Number: MFCD18260430
• PubChem SID: 180677478
• PubChem CID: 14807871

CALCULATED PROPERTIES

• Acid pKa: 9.678578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5949893
• LogD (pH = 7.4): 2.5938025
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.261833 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%