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

• ChemBase ID: 253588
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: o1c(nnc1c1ccc(C(=O)O)cc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12N2O3/c1-10-3-2-4-13(9-10)15-18-17-14(21-15)11-5-7-12(8-6-11)16(19)20/h2-9H,1H3,(H,19,20)
• InChIKey: HYNZNMMMQDMRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802047
• PubChem SID: 164309498
• PubChem CID: 17511959

CALCULATED PROPERTIES

• Acid pKa: 3.7016993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3780619
• LogD (pH = 7.4): -0.12955904
• Log P: 3.1752303
• Molar Refractivity: 99.4842 cm^3
• Polarizability: 30.081081 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%