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

• ChemBase ID: 17759
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1(c2ccco2)nc(on1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C10H10N2O4/c13-9(14)5-1-4-8-11-10(12-16-8)7-3-2-6-15-7/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: OYBFESAUWPXSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878437-17-3
• MDL Number: MFCD07186542
• PubChem SID: 160981066
• PubChem CID: 3164330

CALCULATED PROPERTIES

• Acid pKa: 3.9143612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03806647
• LogD (pH = 7.4): -1.6036571
• Log P: 1.6305681
• Molar Refractivity: 64.4111 cm^3
• Polarizability: 20.599468 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false