3-[2-oxo-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]propanoic acid

• ChemBase ID: 250741
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: c1(oc(=O)n(n1)CCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CCn1nc(oc1=O)c1cccs1
• InChI: InChI=1S/C9H8N2O4S/c12-7(13)3-4-11-9(14)15-8(10-11)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: ZHQCFXRTKFZAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[2-oxo-5-(thiophen-2-yl)-1,3,4-oxadiazol-3-yl]propanoic acid
• Synonyms: 3-(2-oxo-5-thien-2-yl-1,3,4-oxadiazol-3(2H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD07686060
• PubChem SID: 164306651
• PubChem CID: 7131445

CALCULATED PROPERTIES

• Acid pKa: 3.9962745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.045574E-4
• LogD (pH = 7.4): -1.6480396
• Log P: 1.5131634
• Molar Refractivity: 54.4569 cm^3
• Polarizability: 20.836685 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%