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

• ChemBase ID: 267899
• Molecular Formular: C10H5BrFNO3
• Molecular Mass: 286.0540032
• Monoisotopic Mass: 284.94368325
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)Br)F)O
• Canonical SMILES: Brc1cc(F)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H5BrFNO3/c11-4-1-5-8(7(12)2-4)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: JQJQQEWGNXPSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05228459
• PubChem SID: 164323809
• PubChem CID: 4306835

CALCULATED PROPERTIES

• Acid pKa: 3.4494724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0061156
• LogD (pH = 7.4): -0.343512
• Log P: 3.0463727
• Molar Refractivity: 57.0556 cm^3
• Polarizability: 22.568922 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.207

Product Information

• Purity: 95%