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

• ChemBase ID: 307243
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1nc(oc1CN)CC
• Canonical SMILES: CCc1nnc(o1)CN
• InChI: InChI=1S/C5H9N3O/c1-2-4-7-8-5(3-6)9-4/h2-3,6H2,1H3
• InChIKey: KOTDRRFYMZMLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944897-60-3
• MDL Number: MFCD09883705

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.698765
• LogD (pH = 7.4): -1.229706
• Log P: -1.022779
• Molar Refractivity: 33.8516 cm^3
• Polarizability: 12.451348 Å^3
• Polar Surface Area: 64.94 Å^2

PROPERTIES

Product Information

• Purity: 98%