3-fluoropyridine-2,5-dicarboxylic acid

• ChemBase ID: 801973
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: n1c(c(cc(c1)C(=O)O)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4FNO4/c8-4-1-3(6(10)11)2-9-5(4)7(12)13/h1-2H,(H,10,11)(H,12,13)
• InChIKey: OUWOSCWMZDJLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 3-fluoropyridine-2,5-dicarboxylic acid
• Synonyms: 2,5-PYRIDINEDICARBOXYLIC ACID, 3-FLUORO-

Database IDs

• CAS Number: 1260664-00-3

CALCULATED PROPERTIES

• Acid pKa: 3.408402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8678079
• LogD (pH = 7.4): -5.928516
• Log P: 0.59929144
• Molar Refractivity: 38.2579 cm^3
• Polarizability: 14.153213 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%