6-bromoquinolin-3-ol

• ChemBase ID: 286746
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Oc1cc2cc(Br)ccc2nc1
• Canonical SMILES: Brc1ccc2c(c1)cc(cn2)O
• InChI: InChI=1S/C9H6BrNO/c10-7-1-2-9-6(3-7)4-8(12)5-11-9/h1-5,12H
• InChIKey: CURYXBCGKGDWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 552330-94-6
• MDL Number: MFCD09260430
• PubChem SID: 180672277
• PubChem CID: 17039651

CALCULATED PROPERTIES

• Acid pKa: 9.615972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5922298
• LogD (pH = 7.4): 2.5934494
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.25782 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%