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

• ChemBase ID: 31721
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c(c2c(nc1)c(F)ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2F
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: IZUDOGPKKWBGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-fluoro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-Fluoro-4-hydroxy-quinoline-3-carboxylic acid; 8-Fluoro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 63010-70-8
• MDL Number: MFCD00218201
• PubChem SID: 160995028
• PubChem CID: 2737335

CALCULATED PROPERTIES

• Acid pKa: 3.451135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23854552
• LogD (pH = 7.4): -1.1119249
• Log P: 2.27762
• Molar Refractivity: 49.4328 cm^3
• Polarizability: 19.59261 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.623

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%