5-(bromomethyl)isoquinoline

• ChemBase ID: 287565
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: BrCc1cccc2c1ccnc2
• Canonical SMILES: BrCc1cccc2c1ccnc2
• InChI: InChI=1S/C10H8BrN/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H,6H2
• InChIKey: YDGUDRWCJOVQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)isoquinoline
• IUPAC Traditional name: 5-(bromomethyl)isoquinoline
• Synonyms: 5-(Bromomethyl)isoquinoline

Database IDs

• CAS Number: 158654-74-1
• PubChem SID: 180673096
• PubChem CID: 22051131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4005454
• LogD (pH = 7.4): 2.5160346
• Log P: 2.5177875
• Molar Refractivity: 53.2017 cm^3
• Polarizability: 21.339928 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%