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

• ChemBase ID: 57782
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C13H14N2O5/c1-18-9-4-3-8(7-10(9)19-2)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
• InChIKey: QYZVRXJSSXDRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05130953
• PubChem SID: 162062545
• PubChem CID: 1971140

CALCULATED PROPERTIES

• Acid pKa: 3.916072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17171346
• LogD (pH = 7.4): -1.4707019
• Log P: 1.7625647
• Molar Refractivity: 80.3456 cm^3
• Polarizability: 26.877048 Å^3
• Polar Surface Area: 94.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%