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

• ChemBase ID: 30695
• Molecular Formular: C14H16N2O6
• Molecular Mass: 308.28664
• Monoisotopic Mass: 308.10083624
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C14H16N2O6/c1-19-9-6-8(7-10(20-2)13(9)21-3)14-15-11(22-16-14)4-5-12(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
• InChIKey: ZBXYDRGUZTWARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl)propanoic acid; 3-[3-(3,4,5-Trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-propionic acid

Database IDs

• MDL Number: MFCD05130920
• PubChem SID: 160994002
• PubChem CID: 2038165

CALCULATED PROPERTIES

• Acid pKa: 3.679828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.25291315
• LogD (pH = 7.4): -1.7833492
• Log P: 1.5664805
• Molar Refractivity: 86.8088 cm^3
• Polarizability: 29.433056 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false