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

• ChemBase ID: 254181
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(nnc(o1)CCC(=O)O)c1cscc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C9H8N2O3S/c12-8(13)2-1-7-10-11-9(14-7)6-3-4-15-5-6/h3-5H,1-2H2,(H,12,13)
• InChIKey: QSWZEGLBYPYKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802093
• PubChem SID: 164310091
• PubChem CID: 17511958

CALCULATED PROPERTIES

• Acid pKa: 3.9905171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8107636
• LogD (pH = 7.4): -2.456659
• Log P: 0.70782524
• Molar Refractivity: 64.525 cm^3
• Polarizability: 20.550694 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.015

Product Information

• Purity: 95%