4-bromoisoquinolin-3-ol

• ChemBase ID: 799699
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc2c(cc1)c(c(nc2)O)Br
• Canonical SMILES: Oc1ncc2c(c1Br)cccc2
• InChI: InChI=1S/C9H6BrNO/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: POFWHUZLFZOBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoisoquinolin-3-ol
• IUPAC Traditional name: 4-bromoisoquinolin-3-ol
• Synonyms: 4-Bromo-isoquinolin-3-ol

Database IDs

• CAS Number: 36963-50-5

CALCULATED PROPERTIES

• Acid pKa: 9.928956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8046668
• LogD (pH = 7.4): 2.8034286
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.27029 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true