7-(bromomethyl)-1-chloroisoquinoline

• ChemBase ID: 804007
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c1(cc2c(cc1)ccnc2Cl)CBr
• Canonical SMILES: BrCc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C10H7BrClN/c11-6-7-1-2-8-3-4-13-10(12)9(8)5-7/h1-5H,6H2
• InChIKey: DKSJHPRSSYLKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(bromomethyl)-1-chloroisoquinoline
• IUPAC Traditional name: 7-(bromomethyl)-1-chloroisoquinoline
• Synonyms: 7-(BROMOMETHYL)-1-CHLOROISOQUINOLINE

Database IDs

• CAS Number: 209285-92-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.341966
• LogD (pH = 7.4): 3.3420088
• Log P: 3.3420093
• Molar Refractivity: 59.0678 cm^3
• Polarizability: 23.325699 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%