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

• ChemBase ID: 252007
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: c1(oc(=O)n(n1)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cn1nc(oc1=O)c1ccco1
• InChI: InChI=1S/C8H6N2O5/c11-6(12)4-10-8(13)15-7(9-10)5-2-1-3-14-5/h1-3H,4H2,(H,11,12)
• InChIKey: NGUASLXPNYKDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(furan-2-yl)-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
• Synonyms: [5-(2-furyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD07847846
• PubChem SID: 164307917
• PubChem CID: 9106521

CALCULATED PROPERTIES

• Acid pKa: 3.215248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8394414
• LogD (pH = 7.4): -3.0192058
• Log P: 0.42351598
• Molar Refractivity: 45.2585 cm^3
• Polarizability: 17.274807 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%