4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

• ChemBase ID: 71381
• Molecular Formular: C3H5N5O2
• Molecular Mass: 143.1041
• Monoisotopic Mass: 143.04432443
• SMILES: c1(c(non1)N)C(=N)NO
• Canonical SMILES: Nc1nonc1C(=N)NO
• InChI: InChI=1S/C3H5N5O2/c4-2(6-9)1-3(5)8-10-7-1/h9H,(H2,4,6)(H2,5,8)
• InChIKey: DNFUTAVRGAVUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• IUPAC Traditional name: 4-amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• Synonyms: 4-Amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

Database IDs

• CAS Number: 13490-32-9
• MDL Number: MFCD00186407
• PubChem SID: 162036971
• PubChem CID: 5894992

CALCULATED PROPERTIES

• Acid pKa: 13.511084
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3044078
• LogD (pH = 7.4): -1.3044072
• Log P: -1.3044069
• Molar Refractivity: 55.0004 cm^3
• Polarizability: 11.203363 Å^3
• Polar Surface Area: 121.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%