4-bromo-1-methoxyisoquinoline

• ChemBase ID: 66961
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(ncc(c2ccccc12)Br)OC
• Canonical SMILES: COc1ncc(c2c1cccc2)Br
• InChI: InChI=1S/C10H8BrNO/c1-13-10-8-5-3-2-4-7(8)9(11)6-12-10/h2-6H,1H3
• InChIKey: BQMVHRXGXCDQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxyisoquinoline
• IUPAC Traditional name: 4-bromo-1-methoxyisoquinoline
• Synonyms: 4-Bromo-1-methoxyisoquinoline

Database IDs

• CAS Number: 746668-73-5
• MDL Number: MFCD09999134
• PubChem SID: 162032697
• PubChem CID: 24766656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9505231
• LogD (pH = 7.4): 2.9505882
• Log P: 2.950589
• Molar Refractivity: 54.7508 cm^3
• Polarizability: 22.162403 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%