5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 277837
• Molecular Formular: C9H4F2N2O3
• Molecular Mass: 226.1364664
• Monoisotopic Mass: 226.01899844
• SMILES: c1(nc(c2c(c(F)ccc2)F)on1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)c1cccc(c1F)F
• InChI: InChI=1S/C9H4F2N2O3/c10-5-3-1-2-4(6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
• InChIKey: FSDGOAGYYVLIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18344056
• PubChem SID: 164333747
• PubChem CID: 54594767

CALCULATED PROPERTIES

• Acid pKa: 3.506773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42262265
• LogD (pH = 7.4): -1.0059258
• Log P: 2.4094088
• Molar Refractivity: 59.1256 cm^3
• Polarizability: 17.77133 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%