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

• ChemBase ID: 255838
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(noc1CCC(=O)O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-2-9-3-5-10(6-4-9)13-14-11(18-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
• InChIKey: QGHDNBWYVLXRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08133378
• PubChem SID: 164311748
• PubChem CID: 16228700

CALCULATED PROPERTIES

• Acid pKa: 4.417463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9590819
• LogD (pH = 7.4): 0.18743542
• Log P: 3.074779
• Molar Refractivity: 77.0614 cm^3
• Polarizability: 25.371178 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%