Pyridine N-Oxide

HCID 12753
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Basic information

CAS
694-59-7
Standard SMILES
[O-][n+]1ccccc1
InChIKey
ILVXOBCQQYKLDS-UHFFFAOYSA-N
Molecular formula
C5H5NO
Average molar mass
95.1 g/mol
Monoisotopic mass
95.03711378

Overview

Pyridine N-oxide is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.

Names & identifiers

Preferred name
Pyridine N-Oxide
IUPAC
1-oxidopyridin-1-ium
English name
Pyridine-N-oxide
Molecular formula
C5H5NO
Molecular weight
95.1

Names & synonyms

Pyridine-N-oxide694-59-7PYRIDINE N-OXIDEPyridine 1-oxidePyridine oxidePyridine, 1-oxide91F12JJJ4HDTXSID3061007NSC-18250CHEBI:29136RefChem:177568DTXCID9046499
Show more names
Pyridin-N-oxidPyridne-N-Oxide1-oxidePyridineN- oxidopyridinPyridine-N-Oxidee3-PICOLIN-N-OXIDE
211-774-6Pyridine-1-oxide1-oxidopyridin-1-iumpyridin-1-ium-1-olateMFCD00006194pyridineoxidepyridine-oxideUNII-91F12JJJ4H

Database identifiers

CAS
694-59-7
PubChem CID
12753
DTXSID
DTXSID3061007
ChEMBL
CHEMBL3278446
ChEBI
CHEBI:29136
UNII
91F12JJJ4H
EC Number
211-774-6
Nikkaji
J35.411B

Properties

Computed structural properties

XLogP
-1.2
Topological polar surface area
25.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
7

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amine Oxides
Vapor Pressure0.19 [mmHg]
Physical DescriptionDeliquescent solid; [Merck Index] Brown moist crystalline solid; Hygroscopic; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
62 · 62-67 °C(lit.)
Boiling point
270 °C · 270 °C(lit.)
Density
1.1418 · 1.1418 (rough estimate)
refractive index
1.5939 · 1.5939 (estimate)
Flash point
143 °C · 143 °C
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.1%): 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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Pyridine, 1-oxide

Pyridine, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral LD50 (wild birds) = 1 gm/kg; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Pyridine.
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

F
21
PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
UT6410000
hs_code
29333999

Chemistry & industry

Uses & manufacturing

UsesUsed as an intermediate; [Merck Index]
General Manufacturing InformationPyridine, 1-oxide: ACTIVE
Applications · 3 items

UsesPyridine N-Oxide is a useful reagent for the chemical industry, a mild reoxidant that transforms osmium-catalyzed oxidative cyclization. A catalytic agent.

UsesIntermediate.

General DescriptionPyridine N-oxide axle with [2]rotaxanes was synthesized via an anion templated threading-followed-by-stoppering strategy.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: The pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil.

Related reactions

58 records
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Compound notes

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