isoquinolin-7-ol hydrobromide

• ChemBase ID: 270519
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c12cc(ccc1ccnc2)O.Br
• Canonical SMILES: Oc1ccc2c(c1)cncc2.Br
• InChI: InChI=1S/C9H7NO.BrH/c11-9-2-1-7-3-4-10-6-8(7)5-9;/h1-6,11H;1H
• InChIKey: MTTONOWNGHQVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-7-ol hydrobromide
• IUPAC Traditional name: isoquinolin-7-ol hydrobromide
• Synonyms: isoquinolin-7-ol hydrobromide

Database IDs

• MDL Number: MFCD17480413
• PubChem SID: 164326429
• PubChem CID: 50987363

CALCULATED PROPERTIES

• Acid pKa: 9.537814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2131209
• LogD (pH = 7.4): 1.4342337
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.587229 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%