5-bromo-8-fluoroisoquinoline

• ChemBase ID: 248037
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: c12c(c(ccc1F)Br)ccnc2
• Canonical SMILES: Fc1ccc(c2c1cncc2)Br
• InChI: InChI=1S/C9H5BrFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
• InChIKey: VRNWNPVURSCXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-fluoroisoquinoline
• IUPAC Traditional name: 5-bromo-8-fluoroisoquinoline
• Synonyms: 5-bromo-8-fluoroisoquinoline

Database IDs

• CAS Number: 679433-94-4
• MDL Number: MFCD18447885
• PubChem SID: 164303947
• PubChem CID: 68756009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.653149
• LogD (pH = 7.4): 2.6564622
• Log P: 2.6565046
• Molar Refractivity: 48.1905 cm^3
• Polarizability: 19.369501 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.91

Product Information

• Purity: 95%; 95+%