8-(bromomethyl)isoquinoline hydrobromide

• ChemBase ID: 87246
• Molecular Formular: C10H9Br2N
• Molecular Mass: 302.99316
• Monoisotopic Mass: 300.91017329
• SMILES: n1cc2c(cc1)cccc2CBr.Br
• Canonical SMILES: BrCc1cccc2c1cncc2.Br
• InChI: InChI=1S/C10H8BrN.BrH/c11-6-9-3-1-2-8-4-5-12-7-10(8)9;/h1-5,7H,6H2;1H
• InChIKey: XJXWIHGLONBFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)isoquinoline hydrobromide
• IUPAC Traditional name: 8-(bromomethyl)isoquinoline hydrobromide
• Synonyms: 8-(Bromomethyl)isoquinoline hydrobromide

Database IDs

• PubChem SID: 162104464
• PubChem CID: 45933872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4271383
• LogD (pH = 7.4): 2.516486
• Log P: 2.5177875
• Molar Refractivity: 53.2017 cm^3
• Polarizability: 21.339777 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant