ethyl 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate

• ChemBase ID: 284153
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: n1c(noc1CC(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)Cc1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H16N2O5/c1-4-20-13(17)8-12-15-14(16-21-12)9-5-6-10(18-2)11(7-9)19-3/h5-7H,4,8H2,1-3H3
• InChIKey: GHGJDGOOIRMDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
• Synonyms: ethyl 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate

Database IDs

• MDL Number: MFCD21602455
• PubChem SID: 180669684
• PubChem CID: 72040219

CALCULATED PROPERTIES

• Acid pKa: 18.19664
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2329373
• LogD (pH = 7.4): 2.2329373
• Log P: 2.2329373
• Molar Refractivity: 85.3141 cm^3
• Polarizability: 28.94581 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%