1-bromo-6-methoxyisoquinoline

• ChemBase ID: 814374
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1cc2c(cc1OC)ccnc2Br
• Canonical SMILES: COc1ccc2c(c1)ccnc2Br
• InChI: InChI=1S/C10H8BrNO/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11/h2-6H,1H3
• InChIKey: CDEUKMWYVZMNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-6-methoxyisoquinoline
• IUPAC Traditional name: 1-bromo-6-methoxyisoquinoline
• Synonyms: 1-bromo-6-methoxyisoquinoline

Database IDs

• CAS Number: 1196152-83-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.561208
• LogD (pH = 7.4): 2.561648
• Log P: 2.5616536
• Molar Refractivity: 55.2795 cm^3
• Polarizability: 22.206509 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%