6-bromoisoquinolin-4-ol

• ChemBase ID: 798910
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc2c(cc1Br)c(cnc2)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)cnc2
• InChI: InChI=1S/C9H6BrNO/c10-7-2-1-6-4-11-5-9(12)8(6)3-7/h1-5,12H
• InChIKey: KXGSBBRPEPMUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinolin-4-ol
• IUPAC Traditional name: 6-bromoisoquinolin-4-ol
• Synonyms: 6-bromoisoquinolin-4-ol

Database IDs

• CAS Number: 1015070-56-0

CALCULATED PROPERTIES

• Acid pKa: 8.980689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.07122
• LogD (pH = 7.4): 2.196641
• Log P: 2.2102375
• Molar Refractivity: 49.955 cm^3
• Polarizability: 20.256058 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%