4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid

• ChemBase ID: 251370
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: o1c(nnc1c1ccc(cc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)14-17-18-15(21-14)12-6-8-13(9-7-12)16(19)20/h2-9H,1H3,(H,19,20)
• InChIKey: JUTSCTAOCYBXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• Synonyms: 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD07687275
• PubChem SID: 164307280
• PubChem CID: 7131751

CALCULATED PROPERTIES

• Acid pKa: 3.7017882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3781476
• LogD (pH = 7.4): -0.1295232
• Log P: 3.1752303
• Molar Refractivity: 99.4842 cm^3
• Polarizability: 30.080042 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%