2-(morpholin-4-yl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate

• ChemBase ID: 11130
• Molecular Formular: C9H12N4O5
• Molecular Mass: 256.21538
• Monoisotopic Mass: 256.0807695
• SMILES: c1(c(non1)N)C(=O)OCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COC(=O)c1nonc1N
• InChI: InChI=1S/C9H12N4O5/c10-8-7(11-18-12-8)9(15)17-5-6(14)13-1-3-16-4-2-13/h1-5H2,(H2,10,12)
• InChIKey: DPFZVPUIRPFXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• Synonyms: 4-Amino-furazan-3-carboxylic acid 2-morpholin-4-yl-2-oxo-ethyl ester

Database IDs

• CAS Number: 312277-99-9
• MDL Number: MFCD00715168
• PubChem SID: 160974437
• PubChem CID: 651703

CALCULATED PROPERTIES

• Acid pKa: 13.073732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9331577
• LogD (pH = 7.4): -0.9331585
• Log P: -0.9331577
• Molar Refractivity: 59.8705 cm^3
• Polarizability: 21.745735 Å^3
• Polar Surface Area: 120.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false