3-fluoroquinoline-4-carboxylic acid

• ChemBase ID: 802342
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: c1cc2c(cc1)c(c(cn2)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)cnc2c1cccc2
• InChI: InChI=1S/C10H6FNO2/c11-7-5-12-8-4-2-1-3-6(8)9(7)10(13)14/h1-5H,(H,13,14)
• InChIKey: URNNQQQRGXUMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoroquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-fluoroquinoline-4-carboxylic acid
• Synonyms: 3-FLUOROQUINOLINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 153880-32-1

CALCULATED PROPERTIES

• Acid pKa: 4.3645306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.766747
• LogD (pH = 7.4): -0.98393124
• Log P: 1.9311854
• Molar Refractivity: 47.4519 cm^3
• Polarizability: 18.942228 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%