6-fluoroisoquinoline

• ChemBase ID: 288777
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: Fc1cc2c(cncc2)cc1
• Canonical SMILES: Fc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H6FN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
• InChIKey: ALLJCJZVQMDEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroisoquinoline
• IUPAC Traditional name: 6-fluoroisoquinoline
• Synonyms: 6-Fluoroisoquinoline

Database IDs

• CAS Number: 1075-11-2
• PubChem SID: 180674308
• PubChem CID: 21889847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7135751
• LogD (pH = 7.4): 1.8849031
• Log P: 1.887752
• Molar Refractivity: 40.5677 cm^3
• Polarizability: 16.592884 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%