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

• ChemBase ID: 17053
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(c2ccc(cc2)OC)nc(on1)CCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-18-10-7-5-9(6-8-10)13-14-11(19-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)
• InChIKey: PUOYKXUDPRGQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876721-15-2
• MDL Number: MFCD06407632
• PubChem SID: 160980360
• PubChem CID: 667316

CALCULATED PROPERTIES

• Acid pKa: 4.2825437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1377097
• LogD (pH = 7.4): -0.6130531
• Log P: 2.378888
• Molar Refractivity: 78.4834 cm^3
• Polarizability: 26.15403 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.544

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%