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

• ChemBase ID: 118248
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: o1c(nnc1CC)N
• Canonical SMILES: CCc1nnc(o1)N
• InChI: InChI=1S/C4H7N3O/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
• InChIKey: XHSTYRIUVMKGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 2-NH2-5-ET-1,3,4-oxadiazole
• Synonyms: 5-ethyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 3775-61-9
• MDL Number: MFCD02671890
• PubChem SID: 162089521
• PubChem CID: 343487

CALCULATED PROPERTIES

• Acid pKa: 12.972971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3663904
• LogD (pH = 7.4): -0.36639094
• Log P: -0.36638984
• Molar Refractivity: 30.2249 cm^3
• Polarizability: 10.274931 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.037

Product Information

• Purity: 95+%