7-fluoroquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805320
• Molecular Formular: C11H6FNO4
• Molecular Mass: 235.1680432
• Monoisotopic Mass: 235.0280859
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)O)C(=O)O)F
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H6FNO4/c12-6-2-1-5-3-7(10(14)15)9(11(16)17)13-8(5)4-6/h1-4H,(H,14,15)(H,16,17)
• InChIKey: MJAMQXJWFMDOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoroquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 7-fluoroquinoline-2,3-dicarboxylic acid
• Synonyms: 7-FLUOROQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 110139-62-3

CALCULATED PROPERTIES

• Acid pKa: 3.317228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0016878
• LogD (pH = 7.4): -3.8595474
• Log P: 1.9746186
• Molar Refractivity: 54.3361 cm^3
• Polarizability: 21.38016 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%