4,6-difluoropyridine-3-carboxylic acid

• ChemBase ID: 804565
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: OC(=O)c1c(cc(nc1)F)F
• Canonical SMILES: OC(=O)c1cnc(cc1F)F
• InChI: InChI=1S/C6H3F2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: CWAIXXHIRUVOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-difluoropyridine-3-carboxylic acid
• Synonyms: 4,6-DIFLUORONICOTINIC ACID

Database IDs

• CAS Number: 849937-91-3

CALCULATED PROPERTIES

• Acid pKa: 4.542347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09058271
• LogD (pH = 7.4): -1.6819377
• Log P: 1.0924908
• Molar Refractivity: 32.6048 cm^3
• Polarizability: 11.505388 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%