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

• ChemBase ID: 245833
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n1c(onc1N)c1occc1
• Canonical SMILES: Nc1noc(n1)c1ccco1
• InChI: InChI=1S/C6H5N3O2/c7-6-8-5(11-9-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
• InChIKey: ANLUPWJFEWKAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18867099
• PubChem SID: 164301743
• PubChem CID: 12092557

CALCULATED PROPERTIES

• Acid pKa: 13.132489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58614814
• LogD (pH = 7.4): 0.5861478
• Log P: 0.58614856
• Molar Refractivity: 48.813 cm^3
• Polarizability: 13.818399 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%