6-(bromomethyl)isoquinoline hydrobromide

• ChemBase ID: 87244
• Molecular Formular: C10H9Br2N
• Molecular Mass: 302.99316
• Monoisotopic Mass: 300.91017329
• SMILES: n1cc2c(cc(cc2)CBr)cc1.Br
• Canonical SMILES: BrCc1ccc2c(c1)ccnc2.Br
• InChI: InChI=1S/C10H8BrN.BrH/c11-6-8-1-2-10-7-12-4-3-9(10)5-8;/h1-5,7H,6H2;1H
• InChIKey: UVADKWYZZBPGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)isoquinoline hydrobromide
• IUPAC Traditional name: 6-(bromomethyl)isoquinoline hydrobromide
• Synonyms: 6-(Bromomethyl)isoquinoline hydrobromide

Database IDs

• CAS Number: 188861-57-6
• MDL Number: MFCD12022337
• PubChem SID: 162074357
• PubChem CID: 22126816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3700247
• LogD (pH = 7.4): 2.5154705
• Log P: 2.5177875
• Molar Refractivity: 53.2017 cm^3
• Polarizability: 21.339218 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant