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

• ChemBase ID: 278541
• Molecular Formular: C9H5FN2O3
• Molecular Mass: 208.1460032
• Monoisotopic Mass: 208.02842025
• SMILES: c1(nc(on1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1onc(n1)C(=O)O
• InChI: InChI=1S/C9H5FN2O3/c10-6-3-1-2-5(4-6)8-11-7(9(13)14)12-15-8/h1-4H,(H,13,14)
• InChIKey: DVGNFJFKBUFVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027676
• PubChem SID: 164334451
• PubChem CID: 53418264

CALCULATED PROPERTIES

• Acid pKa: 3.50866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27747384
• LogD (pH = 7.4): -1.1522679
• Log P: 2.262438
• Molar Refractivity: 58.9092 cm^3
• Polarizability: 17.91055 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%