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

• ChemBase ID: 285515
• Molecular Formular: C9H4F2N2O3
• Molecular Mass: 226.1364664
• Monoisotopic Mass: 226.01899844
• SMILES: c1(nc(on1)c1cc(cc(c1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C9H4F2N2O3/c10-5-1-4(2-6(11)3-5)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
• InChIKey: UNHVZQFUDJYAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18344106
• PubChem SID: 180671046
• PubChem CID: 63383046

CALCULATED PROPERTIES

• Acid pKa: 3.5084746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4242654
• LogD (pH = 7.4): -1.005359
• Log P: 2.4094088
• Molar Refractivity: 59.1256 cm^3
• Polarizability: 17.76852 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%