7-(bromomethyl)isoquinoline hydrobromide

• ChemBase ID: 88913
• Molecular Formular: C10H9Br2N
• Molecular Mass: 302.99316
• Monoisotopic Mass: 300.91017329
• SMILES: n1ccc2c(c1)cc(cc2)CBr.Br
• Canonical SMILES: BrCc1ccc2c(c1)cncc2.Br
• InChI: InChI=1S/C10H8BrN.BrH/c11-6-8-1-2-9-3-4-12-7-10(9)5-8;/h1-5,7H,6H2;1H
• InChIKey: ILUMYCASODISJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(bromomethyl)isoquinoline hydrobromide
• IUPAC Traditional name: 7-(bromomethyl)isoquinoline hydrobromide
• Synonyms: 7-(Bromomethyl)isoquinoline hydrobromide

Database IDs

• CAS Number: 1203372-02-4
• PubChem SID: 162075809
• PubChem CID: 49761706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3550017
• LogD (pH = 7.4): 2.5151732
• Log P: 2.5177875
• Molar Refractivity: 53.2017 cm^3
• Polarizability: 21.339151 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon