3-bromo-7-chloroisoquinoline

• ChemBase ID: 801735
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1(cc2c(cc1)cc(nc2)Br)Cl
• Canonical SMILES: Clc1ccc2c(c1)cnc(c2)Br
• InChI: InChI=1S/C9H5BrClN/c10-9-4-6-1-2-8(11)3-7(6)5-12-9/h1-5H
• InChIKey: ZLAFRLYZTMTUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-chloroisoquinoline
• IUPAC Traditional name: 3-bromo-7-chloroisoquinoline
• Synonyms: 3-BROMO-7-CHLOROISOQUINOLINE

Database IDs

• CAS Number: 1246552-90-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.323363
• LogD (pH = 7.4): 3.3233693
• Log P: 3.3233695
• Molar Refractivity: 53.6211 cm^3
• Polarizability: 21.58497 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%