845305-82-0|1-Benzyl-4-((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)pyridin-1-ium bromide| Ambeed

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CAS No. :	845305-82-0
Formula :	C₂₂H₂₉BrN₂O₃
M.W :	449.38
SMILES Code :	O=C(N1CCC(OC2=CC=[N+](CC3=CC=CC=C3)C=C2)CC1)OC(C)(C)C.[Br-]
MDL No. :	MFCD28805991
InChI Key :	WDNUUFNTOFLJRA-UHFFFAOYSA-M
Pubchem ID :	69354578

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Yield	Reaction Conditions	Operation in experiment
		Description 4 tert-Butyl 4- (4-PIPERIDINYLOXY)-1-PIPERIDINECARBOXYLATE (D4) Method A To 1-BENZYL-4- [ (1-TERT-BUTOXYCARBONYL-4-PIPERIDINYL) oxy] pyridinium bromide (D3) (15g) in MeOH (500ML) was slowly added LITHIUM BOROHYDRIDE (100ML, 2M SOLUTION IN THF) under a stream of argon whilst the temperature was kept below 30C. After 2h formic acid was added (30ML) UNTIL pH-4. Ammonium formate (50g) in MeOH (100ML) was added as a slurry followed by palladium on carbon (2g, 10% Pd/C). After 2 days the reaction was filtered and evaporated, redissolved in EtOAc (400ML) and washed with saturated sodium hydrogen carbonate solution and brine. The organic layer was dried (MGS04), evaporated, and redissolved in MeOH (200ml). Acetic acid (20MOI) was added followed by Pd on carbon (2g, 10% Pd/C), and the reaction hydrogenated at rt for 16h followed by 80C for 2h. The reaction mixture was filtered, evaporated, REDISSOLVED in EtOAc (300ML) and washed with saturated sodium hydrogen carbonate solution, followed by brine, before being dried (MGS04) and evaporated to give the title compound (D4) as an oil (1. 75G).
		Method B 1-BENZYL-4- [ (1-TERT-BUTOXYCARBONYL-4-PIPERIDINYL) oxy] pyridinium bromide (D3) (60g) was stirred in methanol (500MOI) under argon and sodium borohydride (pellets, 20.2g) was added portionwise over 40min. The reaction was stirred for a further 45min and then acetone (65MOI) was added and the reaction stirred for 1 h 20min. The resulting solution was then treated using either Step 1 or Step 2 below. Step 2: An aliquot of the above solution (20MI ; approx 2. 1G enol ether) was treated with decolourising charcoal powder (2g) for 2h. The mixture was filtered and evaporated. The residue was REDISSOLVED in ethyl acetate (30ml) and washed with saturated sodium hydrogen carbonate solution (3 x 20ml) and brine (20ML). The organic layer was dried (MGSO4) and evaporated to give a white solid (1.5g). The solid was dissolved in methanol (25ml) and ammonium formate (2. 54G) was added followed by 10% Pd/C (paste, 0. 7g). The reaction was heated to 55C (bath temperature) (when internal temperature achieved 30C effervescence was observed), maintained at 55C for 1 h and then at 60C for 30MIN. The reaction was filtered and concentrated. The residue was re- dissolved in ethyl acetate (50ML) and washed with saturated potassium carbonate solution (3 x 30MUT), dried (MGSO4) and evaporated to give an oil which crystallised on standing to give the title compound (D4) as a white solid (0.83g). MS electrospray (+ve ion) 285 (MH+). 'H NMR 8 (CDCI3) : 3.79 (2H, m), 3.65-3. 38 (2H, m), 3.06 (4H, m), 2.60 (2H, m), 1.91-1. 67 (4H, m), 1.59-1. 31 (13H, m).
		Method B 1-BENZYL-4- [ (1-TERT-BUTOXYCARBONYL-4-PIPERIDINYL) oxy] pyridinium bromide (D3) (60g) was stirred in methanol (500MOI) under argon and sodium borohydride (pellets, 20.2g) was added portionwise over 40min. The reaction was stirred for a further 45min and then acetone (65MOI) was added and the reaction stirred for 1 h 20min. The resulting solution was then treated using either Step 1 or Step 2 below. Step 1: 10% Pd/C (paste, 20g) was added to the solution above and the mixture was hydrogenated at atmospheric pressure for 2h. The reaction was then filtered, evaporated, redissolved in ethyl acetate (500ML) and washed with saturated sodium hydrogen carbonate solution (3 x 300ML) and brine (300ML). The organic layer was dried (MgSO4) and evaporated to give a yellow oil (41G). The oil was dissolved in methanol (700ML) and ammonium formate (69. 4G) was added followed by 10% Pd/C (paste, 20g). The reaction was heated to 55C (bath temperature) (when internal temperature achieved 30C effervescence was observed), maintained at 55C for 1 h and then at 60C for 30min. The reaction was filtered and concentrated. The residue was re- dissolved in ethyl acetate (700MUT) and washed with saturated potassium carbonate solution (3 x 300MOI), dried (MGS04) and evaporated to give an oil which crystallised on standing to give the title compound (D4) as a white solid (26. 0G). MS ELECTROSPRAY (+ve ion) 285 (MH+).'H NMR 8 (CDCI3) : 3.79 (2H, m), 3.65-3. 38 (2H, m), 3.06 (4H, m), 2.60 (2H, m), 1.91-1. 67 (4H, m), 1.59-1. 31 (13H, m).

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P230	Keep wetted
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Code	Phrase
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 845305-82-0

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CAS No.: 845305-82-0

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[ 845305-82-0 ] Synthesis Path-Downstream 1~1

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed