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

• ChemBase ID: 35849
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: n1c(noc1CCCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C14H16N2O5/c1-19-10-7-6-9(8-11(10)20-2)14-15-12(21-16-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChIKey: WYCWGRMUWVQULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-(3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)butanoic acid; 4-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-butanoic acid

Database IDs

• MDL Number: MFCD06407631
• PubChem SID: 160999156
• PubChem CID: 1838336

CALCULATED PROPERTIES

• Acid pKa: 4.167495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8329459
• LogD (pH = 7.4): -0.89217436
• Log P: 2.1828039
• Molar Refractivity: 84.9466 cm^3
• Polarizability: 28.704044 Å^3
• Polar Surface Area: 94.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false