7-(bromomethyl)-1-chloro-6-methoxyisoquinoline

• ChemBase ID: 815636
• Molecular Formular: C11H9BrClNO
• Molecular Mass: 286.55226
• Monoisotopic Mass: 284.95560359
• SMILES: c1(cc2c(cc1OC)ccnc2Cl)CBr
• Canonical SMILES: BrCc1cc2c(cc1OC)ccnc2Cl
• InChI: InChI=1S/C11H9BrClNO/c1-15-10-5-7-2-3-14-11(13)9(7)4-8(10)6-12/h2-5H,6H2,1H3
• InChIKey: CVXKQBFZIPGZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(bromomethyl)-1-chloro-6-methoxyisoquinoline
• IUPAC Traditional name: 7-(bromomethyl)-1-chloro-6-methoxyisoquinoline
• Synonyms: 7-(bromomethyl)-1-chloro-6-methoxyisoquinoline

Database IDs

• CAS Number: 209286-02-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1840923
• LogD (pH = 7.4): 3.184335
• Log P: 3.184338
• Molar Refractivity: 65.531 cm^3
• Polarizability: 25.87613 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%