4-bromoisoquinolin-1-ol

• ChemBase ID: 78153
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1cc(c2c(c1O)cccc2)Br
• Canonical SMILES: Oc1ncc(c2c1cccc2)Br
• InChI: InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
• InChIKey: ZOPUFLIYIMVOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoisoquinolin-1-ol
• IUPAC Traditional name: 4-bromoisoquinolin-1-ol
• Synonyms: 4-Bromoisoquinolin-1-ol; 4-Bromoisoquinolin-1(2H)-one; 4-Bromo-1-hydroxyisoquinoline; 4-Bromo-isoquinolin-1-ol

Database IDs

• CAS Number: 3951-95-9
• MDL Number: MFCD00234485
• PubChem SID: 162042968
• PubChem CID: 319772

CALCULATED PROPERTIES

• Acid pKa: 10.93767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8046744
• LogD (pH = 7.4): 2.8045702
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.266075 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