4-(Benzyloxy)pyridine N-oxide

HCID 295871

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2683-66-1
Standard SMILES: [O-][n+]1ccc(OCc2ccccc2)cc1
InChIKey: SUSQPKJQYWTFPU-UHFFFAOYSA-N
Molecular formula: C12H11NO2
Average molar mass: 201.22 g/mol
Monoisotopic mass: 201.07897859

Names & identifiers

Preferred name: 4-(Benzyloxy)pyridine N-oxide
IUPAC: 1-oxido-4-phenylmethoxypyridin-1-ium
English name: 4-(Benzyloxy)pyridine N-oxide
Molecular formula: C12H11NO2
Molecular weight: 201.22

Names & synonyms

4-(Benzyloxy)pyridine N-oxideDTXSID20304350RefChem:515260DTXCID50255482627-629-92683-66-14-(Benzyloxy)pyridine 1-oxide4-Benzyloxypyridine n-oxide4-(benzyloxy)pyridin-1-ium-1-olate1-oxido-4-phenylmethoxypyridin-1-iumMFCD000474274-BENZYLOXYPYRIDINE-N-OXIDE

Show more names

4-BENZYLOXYPYRIDINE-1-OXIDEPyridine,4-(benzyloxy)-,1-oxide4-(Benzyloxy)pyridine N-oxide,97%4-(Benzyloxy)pyridine N-oxide ,98%4-(benzyloxy)-1$l^{5}-pyridin-1-one4-(Benzyloxy)pyridine N-oxide, HPLC 97%

4-(phenylmethoxy)pyridin-1-ol4-Benzyloxypyridine 1-oxidePyridine, 4-(phenylmethoxy)-, 1-oxideNSC1654894-bezyloxypyridine 1-oxide4-(Benzyloxy)pyridineN-oxide4-benzyloxy-pyridine 1-oxideMLS001180569

Database identifiers

CAS: 2683-66-1
PubChem CID: 295871
DTXSID: DTXSID20304350
ChEMBL: CHEMBL1709511
EC Number: 627-629-9
Nikkaji: J1.402.671A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 34.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

Solubility>30.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 178 · 178-179 °C (dec.)(lit.)
Boiling point: 415.3 · 415.3±20.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
pka: 2.25 · 2.25±0.10(Predicted)
BRN: 165005 · 165005
InChI: 1S/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey: SUSQPKJQYWTFPU-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc(OCc2ccccc2)cc1
CAS DataBase Reference: 2683 · 2683-66-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Benzyloxypyridine N-Oxide is an intermediate in the synthesis of 4-Hydroxy-1-methyl-2-pyridone (H947715), a reactant used in the synthesis of 3-deaza-3-halouracil nucleosides with cytostatic activity in three cancer cell lines.

General Description4-(Benzyloxy)pyridine N-oxide is a 4-substituted pyridine-1-oxide. It undergoes hydrogenation over palladium to afford pyridine. It participates in the stereoselective synthesis of substituted pyridines, piperidines and piperazines.