6-fluoro-2-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 277359
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c2c(nc(c1)O)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-5-1-2-8-6(3-5)7(10(14)15)4-9(13)12-8/h1-4H,(H,12,13)(H,14,15)
• InChIKey: LJWTUAHUOKMKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-hydroxyquinoline-4-carboxylic acid
• Synonyms: 6-fluoro-2-hydroxyquinoline-4-carboxylic acid

Database IDs

• CAS Number: 607-40-9
• MDL Number: MFCD08691439
• PubChem SID: 164333269
• PubChem CID: 21220809

CALCULATED PROPERTIES

• Acid pKa: 3.541161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26999077
• LogD (pH = 7.4): -1.1406529
• Log P: 2.2220776
• Molar Refractivity: 49.7463 cm^3
• Polarizability: 19.589697 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%