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16142-27-1 molecular structure
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5-azanidyl-3-(morpholin-4-yl)-1,2,3λ5-oxadiazol-3-ylium hydrochloride

ChemBase ID: 131552
Molecular Formular: C6H11ClN4O2
Molecular Mass: 206.63014
Monoisotopic Mass: 206.05705329
SMILES and InChIs

SMILES:
c1c(on[n+]1N1CCOCC1)[NH-].Cl
Canonical SMILES:
[NH-]c1on[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

Cite this record

CBID:131552 http://www.chembase.cn/molecule-131552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-azanidyl-3-(morpholin-4-yl)-1,2,3λ5-oxadiazol-3-ylium hydrochloride
IUPAC Traditional name
5-azanidyl-3-(morpholin-4-yl)-1,2,3λ5-oxadiazol-3-ylium hydrochloride
Synonyms
SIN-1 hydrochloride
3-Morpholinosydnonimine hydrochloride
3-(4-Morpholinyl)sydnone imine hydrochloride
Linsidomine hydrochloride
CAS Number
16142-27-1
MDL Number
MFCD00214332
PubChem SID
162225830
24278580
24897048
PubChem CID
9859122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9859122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.8769245  H Acceptors
H Donor LogD (pH = 5.5) -2.0612547 
LogD (pH = 7.4) -2.068631  Log P -2.0596268 
Molar Refractivity 60.3173 cm3 Polarizability 15.185209 Å3
Polar Surface Area 62.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
(consistent with structure, NMR) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M184 external link
Caution
Hygroscopic, photosensitive
Biochem/physiol Actions
Liberates nitric oxide (NO) spontaneously when in solution, activating guanylyl cyclase and causing an increase in cyclic-GMP. This product is a vasodilator and inhibits platelet aggregation. Using molecular oxygen, it generates both superoxide anion and nitric oxide that spontaneously form peroxynitrite.
Sigma Aldrich - M5793 external link
Biochem/physiol Actions
Liberates nitric oxide (NO) spontaneously when in solution, activating guanylyl cyclase and causing an increase in cyclic-GMP. This product is a vasodilator and inhibits platelet aggregation. Using molecular oxygen, it generates both superoxide anion and nitric oxide that spontaneously form peroxynitrite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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