Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide

HCID 96264

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14248-66-9
Standard SMILES: Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-]
InChIKey: VLKVMXPKEDVNBO-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide
IUPAC: 3,5-dimethyl-4-nitro-1-oxidopyridin-1-ium
English name: 3,5-Dimethyl-4-nitropyridine 1-oxide
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

14248-66-9Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide3,5-Lutidine, 4-nitro-, 1-oxideDTXSID20162058NSC 63056BRN 1620317RefChem:177586DTXCID20845493,5-Lutidine, 4-nitro-, 1-oxide (8CI)3,5-Dimethyl-4-nitropyridine 1-oxide3,5-dimethyl-4-nitro-1-oxidopyridin-1-ium3,5-Dimethyl-4-nitropyridine N-oxide

Show more names

Esomeprazole Impurity 2004-Nitro-3,5-lutidine-N-oxideEsomeprazole Sodium Impurity 433,5-DIMETHYL-4-NITROPYRIDINE-N-OXIDE4-Nitro-3, 5-Dimethylpyridine N-oxideNitrogen Oxides II Reference Standard3,5-diMethyl-4-nitro-1$l^{5}-pyridin-1-one

Omeprazole Impurity 583,5-dimethyl-4-nitropyridin-1-ium-1-olateMLS002693414Pyridine,3,5-dimethyl-4-nitro-, 1-oxideMFCD009560013, 4-nitro-, 1-oxideHMS3079H22NSC-63056

Database identifiers

CAS: 14248-66-9
PubChem CID: 96264
DTXSID: DTXSID20162058
UNII: CU6U87734Z
Nikkaji: J85.666E

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 71.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 174 · 174-175 °C
Boiling point: 297.07 °C · 297.07°C (rough estimate)
Density: 1.3722 · 1.3722 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: -1.08 · -1.08±0.10(Predicted)
color: Light Yellow
FDA UNII: 6 U87734Z · CU6U87734Z
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Dimethyl-4-nitropyridine 1-Oxide is an intermediate used to prepare 2-[(2-pyridylmethyl)thio or -sulfinyl]benzimidazoles as antiulcer agents.