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

• ChemBase ID: 17758
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c1(c2ccco2)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C9H8N2O4/c12-8(13)4-3-7-10-9(11-15-7)6-2-1-5-14-6/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: GPXYVWJULSGVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878437-14-0
• MDL Number: MFCD07186541
• PubChem SID: 160981065
• PubChem CID: 3164329

CALCULATED PROPERTIES

• Acid pKa: 3.905517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39070788
• LogD (pH = 7.4): -2.028827
• Log P: 1.2103289
• Molar Refractivity: 59.8101 cm^3
• Polarizability: 18.78241 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%