5-cyclobutyl-1,2,4-oxadiazol-3-amine

• ChemBase ID: 72196
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C1(c2onc(n2)N)CCC1
• Canonical SMILES: Nc1noc(n1)C1CCC1
• InChI: InChI=1S/C6H9N3O/c7-6-8-5(10-9-6)4-2-1-3-4/h4H,1-3H2,(H2,7,9)
• InChIKey: KXPMDRVVCYBVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-cyclobutyl-1,2,4-oxadiazol-3-amine
• Synonyms: 5-Cyclobutyl-1,2,4-oxadiazol-3-amine

Database IDs

• PubChem SID: 162104155
• PubChem CID: 53418485

CALCULATED PROPERTIES

• Acid pKa: 13.444988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8485592
• LogD (pH = 7.4): 0.84856087
• Log P: 0.8485613
• Molar Refractivity: 37.7614 cm^3
• Polarizability: 13.20067 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT