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

• ChemBase ID: 248427
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n1c(c2cocc2)onc1N
• Canonical SMILES: Nc1noc(n1)c1cocc1
• InChI: InChI=1S/C6H5N3O2/c7-6-8-5(11-9-6)4-1-2-10-3-4/h1-3H,(H2,7,9)
• InChIKey: RUYVXCLJDZJMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-yl)-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-(furan-3-yl)-1,2,4-oxadiazol-3-amine
• Synonyms: 5-(furan-3-yl)-1,2,4-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD18866909
• PubChem SID: 164304337
• PubChem CID: 63691895

CALCULATED PROPERTIES

• Acid pKa: 13.337163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6661462
• LogD (pH = 7.4): 0.66614693
• Log P: 0.6661474
• Molar Refractivity: 48.9355 cm^3
• Polarizability: 13.811726 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%