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

• ChemBase ID: 258380
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: c1(nonc1CC)N
• Canonical SMILES: CCc1nonc1N
• InChI: InChI=1S/C4H7N3O/c1-2-3-4(5)7-8-6-3/h2H2,1H3,(H2,5,7)
• InChIKey: OTERRMWTPZGJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06647679
• PubChem SID: 164314290
• PubChem CID: 16437056

CALCULATED PROPERTIES

• Acid pKa: 14.395565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1595286
• LogD (pH = 7.4): 0.15952864
• Log P: 0.15952869
• Molar Refractivity: 30.6609 cm^3
• Polarizability: 10.270771 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%