5-bromo-3-chloroisoquinoline

• ChemBase ID: 88272
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1cc2cccc(c2cc1Cl)Br
• Canonical SMILES: Clc1ncc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrClN/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h1-5H
• InChIKey: WSNRPWWRYCNOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloroisoquinoline
• IUPAC Traditional name: 5-bromo-3-chloroisoquinoline
• Synonyms: 5-Bromo-3-chloroisoquinoline

Database IDs

• CAS Number: 1256787-17-3
• MDL Number: MFCD11044700
• PubChem SID: 162075251
• PubChem CID: 51341979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.338024
• LogD (pH = 7.4): 3.3380246
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.5934 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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