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

• ChemBase ID: 283359
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: n1c(noc1CCC(=O)O)C(OCC)C
• Canonical SMILES: CCOC(c1noc(n1)CCC(=O)O)C
• InChI: InChI=1S/C9H14N2O4/c1-3-14-6(2)9-10-7(15-11-9)4-5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: WXLALZPGRICSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20346349
• PubChem SID: 180668890
• PubChem CID: 54595739

CALCULATED PROPERTIES

• Acid pKa: 3.8758268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67360437
• LogD (pH = 7.4): -2.2992792
• Log P: 0.9561034
• Molar Refractivity: 52.3284 cm^3
• Polarizability: 19.69558 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.479

Product Information

• Purity: 95%