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

• ChemBase ID: 72184
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(noc1CC)N
• Canonical SMILES: CCc1nc(no1)N
• InChI: InChI=1S/C4H7N3O/c1-2-3-6-4(5)7-8-3/h2H2,1H3,(H2,5,7)
• InChIKey: OMFADAFZDYXVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-ethyl-1,2,4-oxadiazol-3-amine
• Synonyms: 5-Ethyl-1,2,4-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD11847810
• PubChem SID: 162104154
• PubChem CID: 15209807

CALCULATED PROPERTIES

• Acid pKa: 13.465594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32472962
• LogD (pH = 7.4): 0.32473183
• Log P: 0.3247322
• Molar Refractivity: 30.3881 cm^3
• Polarizability: 10.269655 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.271

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%