5-imino-3-(morpholin-4-yl)-2,5-dihydro-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride

• ChemBase ID: 105349
• Molecular Formular: C6H11ClN4O2
• Molecular Mass: 206.63014
• Monoisotopic Mass: 206.05705329
• SMILES: Cl.N=c1o[n-][n+](c1)N1CCOCC1
• Canonical SMILES: N=c1o[n-][n+](c1)N1CCOCC1.Cl
• InChI: InChI=1S/C6H10N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5,7H,1-4H2;1H
• InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-imino-3-(morpholin-4-yl)-2,5-dihydro-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride
• IUPAC Traditional name: 5-imino-3-(morpholin-4-yl)-2H-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride
• Synonyms: 3-Morpholinosydnonimine; SIN-1 HYDROCHLORIDE

Database IDs

• CAS Number: 16142-27-1
• PubChem SID: 162093833
• PubChem CID: 9859122

CALCULATED PROPERTIES

• Acid pKa: -4.856007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.743097
• LogD (pH = 7.4): -3.3425066
• Log P: -6.5943727
• Molar Refractivity: 64.3985 cm^3
• Polarizability: 15.835706 Å^3
• Polar Surface Area: 57.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Store Under Nitrogen, Protect from light
• RTECS: WU7687800

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02159831

Hydrochloride
Purity: >98%
A nitric oxide (NO) donor. SIN-1 is a metabolite of molsidomine and spontaneously decomposes to nitric oxide and superoxide anion radicals.

REFERENCES

• Hess, D.T., et al., Nature , 366 : 562, (1993).
• Mery, P.-F., et al., J. Biol. Chem. , 268 : 26286, (1993).