ethyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase ID: 24738
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1nc(oc1CNCC)C
• Canonical SMILES: CCNCc1nnc(o1)C
• InChI: InChI=1S/C6H11N3O/c1-3-7-4-6-9-8-5(2)10-6/h7H,3-4H2,1-2H3
• InChIKey: DVNTVYHOUDUBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC Traditional name: ethyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine; N-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-ethanamine

Database IDs

• CAS Number: 887405-30-3
• MDL Number: MFCD09701671
• PubChem SID: 160988045
• PubChem CID: 25218857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6245704
• LogD (pH = 7.4): -1.1439315
• Log P: -0.93392646
• Molar Refractivity: 38.7479 cm^3
• Polarizability: 14.278922 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%