4-(2,2-difluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 247635
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: c1(C(=O)O)cc(OCC(F)F)ccn1
• Canonical SMILES: FC(COc1ccnc(c1)C(=O)O)F
• InChI: InChI=1S/C8H7F2NO3/c9-7(10)4-14-5-1-2-11-6(3-5)8(12)13/h1-3,7H,4H2,(H,12,13)
• InChIKey: LBKTWMITDYKATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-difluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(2,2-difluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 4-(2,2-difluoroethoxy)pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 164303545
• PubChem CID: 71758267

CALCULATED PROPERTIES

• Acid pKa: 0.8730541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5794206
• LogD (pH = 7.4): -1.1138557
• Log P: -0.5655228
• Molar Refractivity: 41.8089 cm^3
• Polarizability: 15.900519 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%