1-(bromomethyl)isoquinoline

• ChemBase ID: 800406
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1cc2c(cc1)ccnc2CBr
• Canonical SMILES: BrCc1nccc2c1cccc2
• InChI: InChI=1S/C10H8BrN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2
• InChIKey: WGMSTZBEMVJMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)isoquinoline
• IUPAC Traditional name: 1-(bromomethyl)isoquinoline
• Synonyms: 1-(bromomethyl)isoquinoline

Database IDs

• CAS Number: 74417-44-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5619838
• LogD (pH = 7.4): 2.598768
• Log P: 2.5992594
• Molar Refractivity: 52.6795 cm^3
• Polarizability: 21.341497 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%