4-fluoroquinoline

• ChemBase ID: 169259
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: c1ccc2c(c1)nccc2F
• Canonical SMILES: Fc1ccnc2c1cccc2
• InChI: InChI=1S/C9H6FN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: IZCUJTLKJPQFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoroquinoline
• IUPAC Traditional name: 4-fluoroquinoline
• Synonyms: 4-Fluoroquinoline

Database IDs

• CAS Number: 394-70-7
• PubChem SID: 162263391
• PubChem CID: 196974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2579422
• LogD (pH = 7.4): 2.2734013
• Log P: 2.2736025
• Molar Refractivity: 40.1957 cm^3
• Polarizability: 16.60185 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595885

A fluorinated quinilone that in the presence of microsomal activation exhibits some mutagenic activity in Salmonella typhimurium TA100 but showed no significant effect on unscheduled DNA synthesis (UDS) in rat hepatocytes compared to other fluoroquinones.

REFERENCES

• LaVoie, E.J. et al.: Carcinogenesis, 12, 217 (1991)