8-bromoisoquinolin-3-ol

• ChemBase ID: 88755
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1cc2c(cccc2cc1O)Br
• Canonical SMILES: Oc1ncc2c(c1)cccc2Br
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5H,(H,11,12)
• InChIKey: IVDPIQOKPLLJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoisoquinolin-3-ol
• IUPAC Traditional name: 8-bromoisoquinolin-3-ol
• Synonyms: 8-Bromoisoquinolin-3-ol; 8-Bromoisoquinolin-3(2H)-one; 8-Bromo-3-hydroxyisoquinoline

Database IDs

• CAS Number: 608515-49-7
• MDL Number: MFCD11846498
• PubChem SID: 162075664
• PubChem CID: 45790178

CALCULATED PROPERTIES

• Acid pKa: 11.436963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8046193
• LogD (pH = 7.4): 2.8046546
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.258303 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