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

• ChemBase ID: 18629
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(noc1CCCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-18-10-5-2-4-9(8-10)13-14-11(19-15-13)6-3-7-12(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
• InChIKey: XIEZHLBJOFYUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883546-59-6
• MDL Number: MFCD08133363
• PubChem SID: 160981936
• PubChem CID: 6488377

CALCULATED PROPERTIES

• Acid pKa: 4.276029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1315928
• LogD (pH = 7.4): -0.61791444
• Log P: 2.378888
• Molar Refractivity: 78.4834 cm^3
• Polarizability: 26.157284 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