1-bromo-7-methoxyisoquinoline

• ChemBase ID: 814373
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(cc2c(cc1)ccnc2Br)OC
• Canonical SMILES: COc1ccc2c(c1)c(Br)ncc2
• InChI: InChI=1S/C10H8BrNO/c1-13-8-3-2-7-4-5-12-10(11)9(7)6-8/h2-6H,1H3
• InChIKey: KCGNNDOEGPSUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-7-methoxyisoquinoline
• IUPAC Traditional name: 1-bromo-7-methoxyisoquinoline
• Synonyms: 1-bromo-7-methoxyisoquinoline

Database IDs

• CAS Number: 1196151-59-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.561536
• LogD (pH = 7.4): 2.561652
• Log P: 2.5616536
• Molar Refractivity: 55.2795 cm^3
• Polarizability: 22.20712 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%