ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 71827
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: o1c(nnc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)N
• InChI: InChI=1S/C5H7N3O3/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3,(H2,6,8)
• InChIKey: JZSBFOOEPYPCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate; 5-AMINO-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 4970-53-0
• MDL Number: MFCD03425200
• PubChem SID: 162037191
• PubChem CID: 2756523

CALCULATED PROPERTIES

• Acid pKa: 10.764091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45216227
• LogD (pH = 7.4): -0.45233715
• Log P: -0.6521606
• Molar Refractivity: 37.4084 cm^3
• Polarizability: 13.098116 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%