(3-ethyl-1,2,4-oxadiazol-5-yl)methanamine

• ChemBase ID: 306597
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(onc1CC)CN
• Canonical SMILES: CCc1noc(n1)CN
• InChI: InChI=1S/C5H9N3O/c1-2-4-7-5(3-6)9-8-4/h2-3,6H2,1H3
• InChIKey: FDWYISIKXAASEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine
• IUPAC Traditional name: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine
• Synonyms: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)methanamine; (3-ETHYL-1,2,4-OXADIAZOL-5-YL)METHYLAMINE

Database IDs

• CAS Number: 103457-61-0
• MDL Number: MFCD09971148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3664415
• LogD (pH = 7.4): 0.06996321
• Log P: 0.2531164
• Molar Refractivity: 33.7258 cm^3
• Polarizability: 12.45107 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%