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

• ChemBase ID: 287877
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: O=C(c1noc(CCN)n1)OCC
• Canonical SMILES: NCCc1onc(n1)C(=O)OCC
• InChI: InChI=1S/C7H11N3O3/c1-2-12-7(11)6-9-5(3-4-8)13-10-6/h2-4,8H2,1H3
• InChIKey: PFCATDAIDKUEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 790207-00-0
• MDL Number: MFCD11227254
• PubChem SID: 180673408
• PubChem CID: 10419889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6891935
• LogD (pH = 7.4): -1.3498164
• Log P: -0.013434536
• Molar Refractivity: 45.6087 cm^3
• Polarizability: 16.988552 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%