8-bromoisoquinolin-1-ol

• ChemBase ID: 287726
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc2c(c(c1)Br)c(ncc2)O
• Canonical SMILES: Brc1cccc2c1c(O)ncc2
• InChI: InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
• InChIKey: NQMZAFRCYDJSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoisoquinolin-1-ol
• IUPAC Traditional name: 8-bromoisoquinolin-1-ol
• Synonyms: 8-Bromoisoquinolin-1(2H)-one

Database IDs

• CAS Number: 475994-60-6
• MDL Number: MFCD11858429
• PubChem SID: 180673257
• PubChem CID: 52987747

CALCULATED PROPERTIES

• Acid pKa: 11.467353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8044953
• LogD (pH = 7.4): 2.8046558
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.261671 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%