ethyl 5-(aminomethyl)-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 287874
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: O=C(c1noc(CN)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)CN
• InChI: InChI=1S/C6H9N3O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3,7H2,1H3
• InChIKey: WBHMZGCSFLEREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(aminomethyl)-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(aminomethyl)-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-(aminomethyl)-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 736926-14-0
• MDL Number: MFCD16876095
• PubChem SID: 180673405
• PubChem CID: 11412638

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.381861
• LogD (pH = 7.4): 0.027282806
• Log P: -0.20421489
• Molar Refractivity: 40.9093 cm^3
• Polarizability: 15.247128 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%