6-bromoisoquinolin-3-ol

• ChemBase ID: 67708
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1nc(cc2cc(ccc12)Br)O
• Canonical SMILES: Brc1ccc2c(c1)cc(nc2)O
• InChI: InChI=1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)
• InChIKey: MZXOHGOCNRWAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinolin-3-ol
• IUPAC Traditional name: 6-bromoisoquinolin-3-ol
• Synonyms: 6-Bromo-3-hydroxyisoquinoline; 6-Bromoisoquinolin-3-ol; 6-Bromoisoquinolin-3(2H)-one; 6-BroMoisoquinolin-3-ol

Database IDs

• CAS Number: 1031927-91-9
• MDL Number: MFCD11110423
• PubChem SID: 162033443
• PubChem CID: 46739149

CALCULATED PROPERTIES

• Acid pKa: 11.62658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8044834
• LogD (pH = 7.4): 2.8046668
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.254782 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%