1-(bromomethyl)isoquinoline hydrobromide

• ChemBase ID: 80527
• Molecular Formular: C10H9Br2N
• Molecular Mass: 302.99316
• Monoisotopic Mass: 300.91017329
• SMILES: n1c(c2ccccc2cc1)CBr.Br
• Canonical SMILES: BrCc1nccc2c1cccc2.Br
• InChI: InChI=1S/C10H8BrN.BrH/c11-7-10-9-4-2-1-3-8(9)5-6-12-10;/h1-6H,7H2;1H
• InChIKey: RWSWRJTWPXSENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337508-56-2
• MDL Number: MFCD03086096
• PubChem SID: 162067647
• PubChem CID: 2776245

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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%