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

• ChemBase ID: 234858
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: n1c(noc1CCC(=O)O)C(OC)C
• Canonical SMILES: CC(c1nc(on1)CCC(=O)O)OC
• InChI: InChI=1S/C8H12N2O4/c1-5(13-2)8-9-6(14-10-8)3-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: HYBUIASIUHVEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21938390
• PubChem SID: 164290768
• PubChem CID: 71755379

CALCULATED PROPERTIES

• Acid pKa: 3.9507213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9511223
• LogD (pH = 7.4): -2.607171
• Log P: 0.6063193
• Molar Refractivity: 47.5798 cm^3
• Polarizability: 17.884718 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%