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

• ChemBase ID: 34877
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(noc1CCC(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
• InChIKey: WKJJPENOGQVARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05130926
• PubChem SID: 160998184
• PubChem CID: 5307115

CALCULATED PROPERTIES

• Acid pKa: 4.1970773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9866422
• LogD (pH = 7.4): -0.74578094
• Log P: 2.3084328
• Molar Refractivity: 78.631 cm^3
• Polarizability: 26.153883 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%