3,5-difluoropyridine-4-carboxylic acid

• ChemBase ID: 44000
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(C(=O)O)c(F)cncc1F
• Canonical SMILES: OC(=O)c1c(F)cncc1F
• InChI: InChI=1S/C6H3F2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: DRWDDFVJHGAJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-difluoropyridine-4-carboxylic acid
• Synonyms: 3,5-Difluoropyridine-4-carboxylic acid; 3,5-difluoroisonicotinic acid; 3,5-Difluoropyridine-4-carboxylic Acid

Database IDs

• CAS Number: 903522-29-2
• MDL Number: MFCD04972829
• PubChem SID: 162048763
• PubChem CID: 20111879

CALCULATED PROPERTIES

• Acid pKa: 5.185103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21240972
• LogD (pH = 7.4): -1.4984231
• Log P: 0.6985602
• Molar Refractivity: 31.5901 cm^3
• Polarizability: 11.508774 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%

DETAILS

Toronto Research Chemicals - D446015

A di-substituted isonicotinic acid (I821760) used in the preparation of pyridyl-fused lactam derivatives.

REFERENCES

• Noerager, N. et al.: Synthesis, 24, 4273 (2010)