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

• ChemBase ID: 278013
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c1(nc(on1)CCC(=O)O)c1cocc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cocc1
• InChI: InChI=1S/C9H8N2O4/c12-8(13)2-1-7-10-9(11-15-7)6-3-4-14-5-6/h3-5H,1-2H2,(H,12,13)
• InChIKey: SDHOVKREXIVDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19597865
• PubChem SID: 164333923
• PubChem CID: 44542618

CALCULATED PROPERTIES

• Acid pKa: 3.8237684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34533474
• LogD (pH = 7.4): -1.9479159
• Log P: 1.3347014
• Molar Refractivity: 59.9326 cm^3
• Polarizability: 18.775734 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%