7-bromoisoquinolin-3-ol

• ChemBase ID: 88757
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1cc2cc(ccc2cc1O)Br
• Canonical SMILES: Brc1ccc2c(c1)cnc(c2)O
• InChI: InChI=1S/C9H6BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-5H,(H,11,12)
• InChIKey: BRRWUDMFAZPPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinolin-3-ol
• IUPAC Traditional name: 7-bromoisoquinolin-3-ol
• Synonyms: 7-Bromoisoquinolin-3-ol; 7-Bromoisoquinolin-3(2H)-one; 7-Bromo-3-hydroxyisoquinoline

Database IDs

• CAS Number: 662139-46-0
• PubChem SID: 162075666
• PubChem CID: 22268240

CALCULATED PROPERTIES

• Acid pKa: 11.561091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8046436
• LogD (pH = 7.4): 2.8046646
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.25459 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/Light Sensitive/Keep Cold