5-phenyl-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 284924
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(nc(on1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: FBWZBUNNSOZSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37937-62-5
• MDL Number: MFCD00974531
• PubChem SID: 180670455
• PubChem CID: 21807087

CALCULATED PROPERTIES

• Acid pKa: 3.5088456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13068156
• LogD (pH = 7.4): -1.2991769
• Log P: 2.1154673
• Molar Refractivity: 58.6928 cm^3
• Polarizability: 18.117477 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%; 95+%