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

• ChemBase ID: 30694
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c(noc1CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: WRFNXLGYERRRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid; 3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-propionic acid

Database IDs

• CAS Number: 94192-18-4
• MDL Number: MFCD00098187
• PubChem SID: 160994001
• PubChem CID: 689155

CALCULATED PROPERTIES

• Acid pKa: 4.19849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63819665
• LogD (pH = 7.4): -1.0945628
• Log P: 1.9586488
• Molar Refractivity: 73.8824 cm^3
• Polarizability: 24.324282 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Partition Coefficient: 1.581
• Hydrophobicity(logP): 1.165

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%