2-(2,5-difluorophenoxy)pyridine-4-carboxylic acid

• ChemBase ID: 57542
• Molecular Formular: C12H7F2NO3
• Molecular Mass: 251.1856864
• Monoisotopic Mass: 251.03939953
• SMILES: c1(Oc2nccc(C(=O)O)c2)cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)Oc1nccc(c1)C(=O)O)F
• InChI: InChI=1S/C12H7F2NO3/c13-8-1-2-9(14)10(6-8)18-11-5-7(12(16)17)3-4-15-11/h1-6H,(H,16,17)
• InChIKey: MSRGCSQKRRUWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-difluorophenoxy)pyridine-4-carboxylic acid
• Synonyms: 2-(2,5-Difluorophenoxy)isonicotinic acid

Database IDs

• MDL Number: MFCD13248684
• PubChem SID: 162062305
• PubChem CID: 46318248

CALCULATED PROPERTIES

• Acid pKa: 3.568186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86715686
• LogD (pH = 7.4): -0.5606127
• Log P: 2.793305
• Molar Refractivity: 58.1444 cm^3
• Polarizability: 21.625473 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false