5-(furan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 251920
• Molecular Formular: C6H4N2O3
• Molecular Mass: 152.10756
• Monoisotopic Mass: 152.022192
• SMILES: c1(oc(=O)[nH]n1)c1occc1
• Canonical SMILES: O=c1[nH]nc(o1)c1ccco1
• InChI: InChI=1S/C6H4N2O3/c9-6-8-7-5(11-6)4-2-1-3-10-4/h1-3H,(H,8,9)
• InChIKey: JLJNURLUEDZPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-(furan-2-yl)-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-(2-furyl)-1,3,4-oxadiazol-2(3H)-one

Database IDs

• CAS Number: 103418-56-0
• MDL Number: MFCD07838478
• PubChem SID: 164307830
• PubChem CID: 352209

CALCULATED PROPERTIES

• Acid pKa: 7.1747384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7138142
• LogD (pH = 7.4): 0.36986953
• Log P: 0.7218566
• Molar Refractivity: 34.2772 cm^3
• Polarizability: 12.933284 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%