6-(2,2-difluoroethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 244536
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: c1(C(=O)O)cnc(OCC(F)F)cc1
• Canonical SMILES: FC(COc1ccc(cn1)C(=O)O)F
• InChI: InChI=1S/C8H7F2NO3/c9-6(10)4-14-7-2-1-5(3-11-7)8(12)13/h1-3,6H,4H2,(H,12,13)
• InChIKey: CJWFZYNDCTZHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-difluoroethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,2-difluoroethoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2,2-difluoroethoxy)pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164300446
• PubChem CID: 25116291

CALCULATED PROPERTIES

• Acid pKa: 3.7701378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41841647
• LogD (pH = 7.4): -1.961202
• Log P: 1.3162783
• Molar Refractivity: 42.4944 cm^3
• Polarizability: 15.900222 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%