8-fluoro-4-hydroxyquinoline-2-carboxylic acid

• ChemBase ID: 291471
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: O=C(c1nc2c(F)cccc2c(O)c1)O
• Canonical SMILES: OC(=O)c1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C10H6FNO3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,(H,12,13)(H,14,15)
• InChIKey: ZDDWWYQQPBCMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-hydroxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-fluoro-4-hydroxyquinoline-2-carboxylic acid
• Synonyms: 8-Fluoro-4-hydroxyquinoline-2-carboxylic acid

Database IDs

• CAS Number: 36308-79-9
• MDL Number: MFCD11504988
• PubChem SID: 180677002
• PubChem CID: 24691188

CALCULATED PROPERTIES

• Acid pKa: 3.6809862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15510283
• LogD (pH = 7.4): -1.31625
• Log P: 2.0134704
• Molar Refractivity: 49.0608 cm^3
• Polarizability: 19.596235 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%