8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 291433
• Molecular Formular: C10H5BrFNO3
• Molecular Mass: 286.0540032
• Monoisotopic Mass: 284.94368325
• SMILES: O=C(c1c(O)c2cc(F)cc(Br)c2nc1)O
• Canonical SMILES: Fc1cc(Br)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H5BrFNO3/c11-7-2-4(12)1-5-8(7)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: LVUZMPYPFCZPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-Bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 1019016-15-9
• MDL Number: MFCD09861322
• PubChem SID: 180676964
• PubChem CID: 3483750

CALCULATED PROPERTIES

• Acid pKa: 3.4689374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.024295
• LogD (pH = 7.4): -0.33822024
• Log P: 3.0463727
• Molar Refractivity: 57.0556 cm^3
• Polarizability: 22.571354 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%