7-fluoro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 805318
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)O)O)F
• Canonical SMILES: Fc1ccc2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: FWIYSXZSVUTDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-fluoro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 7-FLUORO-4-HYDROXY-3-QUINOLINECARBOXYLIC ACID

Database IDs

• CAS Number: 63463-20-7

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.2794695
• LogD (pH = 7.4): -1.0995362
• Log P: 2.27762
• Molar Refractivity: 49.4328 cm^3
• Polarizability: 19.58647 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.562588
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 98%