2,5-difluoropyridine-4-carboxylic acid

• ChemBase ID: 38360
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(cc(c(cn1)F)C(=O)O)F
• Canonical SMILES: Fc1ncc(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H3F2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: ZOWKELQABLPUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,5-difluoropyridine-4-carboxylic acid
• Synonyms: 2,5-Difluoropyridine-4-carboxylic acid

Database IDs

• CAS Number: 851386-39-5
• MDL Number: MFCD09031179
• PubChem SID: 161001667
• PubChem CID: 12175269

CALCULATED PROPERTIES

• Acid pKa: 4.3488474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.086478196
• LogD (pH = 7.4): -1.8344071
• Log P: 1.0924908
• Molar Refractivity: 32.6048 cm^3
• Polarizability: 11.5082035 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: 98%