5-(2,2-difluoroethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 240920
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: c1(C(=O)O)cc(OCC(F)F)cnc1
• Canonical SMILES: FC(COc1cncc(c1)C(=O)O)F
• InChI: InChI=1S/C8H7F2NO3/c9-7(10)4-14-6-1-5(8(12)13)2-11-3-6/h1-3,7H,4H2,(H,12,13)
• InChIKey: PNBVXEXBHVLQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-difluoroethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,2-difluoroethoxy)pyridine-3-carboxylic acid
• Synonyms: 5-(2,2-difluoroethoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18898219
• PubChem SID: 164296830
• PubChem CID: 63851695

CALCULATED PROPERTIES

• Acid pKa: 3.9684637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0679903
• LogD (pH = 7.4): -2.5776434
• Log P: 0.3199269
• Molar Refractivity: 42.1809 cm^3
• Polarizability: 15.898251 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%