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

HCID 11217611CAS 86604-79-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c[n+]([O-])c(C)c(C)c1[N+](=O)[O-]
InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
Molecular formula: C8H10N2O3
Average molar mass: 182.18 g/mol
Monoisotopic mass: 182.06914218

Names & identifiers

Preferred name: 4-Nitro-2,3,5-trimethylpyridine, 1-oxide
IUPAC: 2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium
English name: 4-Nitro-2,3,5-trimethylpyridine-N-oxide
Molecular formula: C8H10N2O3
Molecular weight: 182.18

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 71.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 73 · 73-74 °C
Boiling point: 397.8 · 397.8±37.0 °C(Predicted)
Density: 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
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2,3,5-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.