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

• ChemBase ID: 14143
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1(c(non1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nonc1N
• InChI: InChI=1S/C5H7N3O3/c1-2-10-5(9)3-4(6)8-11-7-3/h2H2,1H3,(H2,6,8)
• InChIKey: JBXJNHVAOUVZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• Synonyms: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylate; 4-Amino-furazan-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 17376-63-5
• MDL Number: MFCD00465050
• PubChem SID: 160977450
• PubChem CID: 1244576

CALCULATED PROPERTIES

• Acid pKa: 13.074219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7237579
• LogD (pH = 7.4): 0.723757
• Log P: 0.52375793
• Molar Refractivity: 37.8444 cm^3
• Polarizability: 13.095071 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false