2,3,5-Trimethyl-1-oxidopyridin-1-ium

HCID 10486907CAS 74409-42-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C)c(C)[n+]([O-])c1
InChIKey: YSBDSWBSEXCSSE-UHFFFAOYSA-N
Molecular formula: C8H11NO
Average molar mass: 137.18 g/mol
Monoisotopic mass: 137.08406397

Names & identifiers

Preferred name: 2,3,5-Trimethyl-1-oxidopyridin-1-ium
IUPAC: 2,3,5-trimethyl-1-oxidopyridin-1-ium
English name: 2,3,5-Trimethylpyridine-1-Oxide
Molecular formula: C8H11NO
Molecular weight: 137.18

Names & synonyms

2,3,5-trimethyl-1-oxidopyridin-1-iumPyridine, 2,3,5-trimethyl-, 1-oxideRefChem:441838955-464-574409-42-02,3,5-trimethylpyridine 1-oxide2,3,5-Trimethylpyridine N-Oxide2,3,5-trimethylpyridin-1-ium-1-olate2,3,5-trimethyl-pyridine 1-oxideMFCD001268412,3,5-trimethylpyridine1-oxide2,3,5-TRIMETHYLPYRIDINE-1-OXIDE

Show more names

2,3,5-Collidine N-OxideEsomeprazole Sodium Impurity 352,3,5 -TRIMETHYLPYRIDINE N-OXIDE2,3,5-trimethyl-Pyridine 1-oxide (9CI ACI)Pyridine, 2,3,5-trimethyl-, 1-oxide (9CI, ACI)

Omeprazole Related Compound 4Pyridine, 2,3,5-trimethyl-, 1-oxide; 2,3,5-trimethyl-1-oxido-pyridin-1-ium; 2,3,5-Trimethylpyridine N-OxidePyridine,2,3,5-trimethyl-, 1-oxideEsomeprazole Impurity 1082,3,5-collidine-N-oxideSCHEMBL286168SCHEMBL29385092DTXSID40440623

Database identifiers

CAS: 74409-42-0
PubChem CID: 10486907
DTXSID: DTXSID40440623
EC Number: 616-091-0、955-464-5
Nikkaji: J261.941E

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 40 · 40-41 °C
Boiling point: 95 · 95-98 °C(Press: 0.00998 Torr)
Density: 0.99 · 0.99±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 1.62 · 1.62±0.10(Predicted)
color: Off-White to Light Brown
Stability: Hygroscopic
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Warning

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P