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

• ChemBase ID: 250519
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(oc(n1)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-14-13-10(17-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: IUZLHKJZIFDECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352285
• PubChem SID: 164306429
• PubChem CID: 7131183

CALCULATED PROPERTIES

• Acid pKa: 4.4467463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3521865
• LogD (pH = 7.4): -1.4107289
• Log P: 1.4408046
• Molar Refractivity: 72.4604 cm^3
• Polarizability: 23.53939 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%