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

• ChemBase ID: 18627
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(nc(on1)CCCC(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-18-10-6-3-2-5-9(10)13-14-11(19-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
• InChIKey: IHBJNJBBDFKJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883546-54-1
• MDL Number: MFCD08133358
• PubChem SID: 160981934
• PubChem CID: 6488376

CALCULATED PROPERTIES

• Acid pKa: 4.13759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0005813
• LogD (pH = 7.4): -0.7166482
• Log P: 2.378888
• Molar Refractivity: 78.4834 cm^3
• Polarizability: 26.16137 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false