4-Nitro-2,3,5-trimethylpyridine, 1-oxide

HCID 11217611

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Grundinformationen

CAS: 86604-79-7
Standard-SMILES: Cc1c[n+]([O-])c(C)c(C)c1[N+](=O)[O-]
InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
Summenformel: C8H10N2O3
Durchschnittliche Molmasse: 182,18 g/mol
Monoisotopische Masse: 182,06914218

Namen und Bezeichner

Bevorzugter Name: 4-Nitro-2,3,5-trimethylpyridine, 1-oxide
IUPAC: 2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium
Englischer Name: 4-Nitro-2,3,5-trimethylpyridine-N-oxide
Summenformel: C8H10N2O3
Molmasse: 182.18

Namen und Synonyme

4-nitro-2,3,5-trimethylpyridine, 1-oxideEC 617-893-3RefChem:525850617-893-386604-79-72,3,5-Trimethyl-4-nitropyridine 1-oxide4-NITRO-2,3,5-TRIMETHYLPYRIDINE-N-OXIDE2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium4-Nitro-2,3,5-trimethylpyridine N-oxideOmeprazole Impurity KMFCD008002542,3,5-trimethyl-4-nitropyridine1-oxide

Weitere Namen anzeigen

Omeprazole Impurity 6Omeprazole Related Compound 5Esomeprazole Sodium Impurity 362,3,5-triMethyl-4-nitropyridine N-oxide4-Nitro-2,3,5-TriMethylpyridine-1-OxidePyridine, 2,3,5-triMethyl-4-nitro-, 1-oxide

2,3,5-trimethyl-4-nitropyridin-1-ium-1-olate2,3,5-trimethyl-4-nitropyridine-1-oxideEN300-34730452,3,5-Trimethyl-4-nitropyridine 1-oxide? (Omeprazole ImpurityEsomeprazole Impurity 109SCHEMBL712674SCHEMBL29386003DTXSID70459026

Datenbank-Bezeichner

CAS: 86604-79-7
PubChem CID: 11217611
DTXSID: DTXSID70459026
EC Number: 617-893-3
Nikkaji: J261.940G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 71,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-74 °C
Siedepunkt: 397.8 · 397.8±37.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: -0.89 · -0.89±0.10(Predicted)
InChI: InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3
InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC(C)=C([N+]([O-])=O)C=1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 03-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7109

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

Verwenden2,3,5-Trimethyl-4-nitro-1-oxidopyridin-1-ium is an impurity of Omeprazole(O635000) which is a covalently binds to proton pump. It inhibits gastric secretion. Used as an anttiulcerative.