355818-98-3|tert-Butyl 3-nitro-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate| Ambeed

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CAS No. :	355818-98-3
Formula :	C₁₃H₁₇N₃O₄
M.W :	279.29
SMILES Code :	CC(C)(C)OC(=O)N1CCC2=NC=C(C=C2C1)[N+]([O-])=O
MDL No. :	MFCD07778591
InChI Key :	PBUXRZQTDKBQBM-UHFFFAOYSA-N
Pubchem ID :	10934795

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
67.76%	With ammonia; In methanol; at 120℃; for 1h;Sealed tube;	Step A: Ammonia gas (1.37 g, 80.32 mmol, 8 eq.) was added to a solution of 1-methyl-3,5-dinitro-pyridin-2-one (2g, 10.04 mmol, 1 eq.) and t-butyl 4-piperidone-1-carboxylate in methanol (50 mL) at room temperature. The reactionsolution was stirred in a sealed tank at 120C for 1 hour. The reaction solution was cooled down to room temperatureand concentrated to give a crude product. The crude product was purified by a silica gel chromatography column(PE/EA = 10/1 to 3/1) to give t-butyl 3-nitro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (1.9 g, 6.8 mmol, 67.76%yield) as a gray-white solid.
67%	With ammonia; In methanol; at 80℃; for 0.5h;Microwave irradiation;	Into a 20 mL vial was placed <strong>[14150-94-8]1-methyl-3,5-dinitro-1,2-dihydropyridin-2-one</strong> (600 mg, 3.01 mmol), methanolic ammonia (10 mL), and tert-butyl 4-oxopiperidine-1-carboxylate (600 mg, 3.01 mmol). The reaction mixture was irradiated with microwave radiation for 30 min at 80 C then was concentrated under vacuum. The resulting residue was purified by column chromatography eluting with ethyl acetate/petroleum ether (1 : 1). The collected fractions were combined and concentrated under vacuum to yield tert-butyl 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (560 mg, 67%).
	With ammonia; In methanol; at 70℃; for 24h;	2M solution of NH3 in MeOH (225 mL, 452.25 mmol) wasadded to a reaction vessel containing l-methyl-3,5-dinitro-lH-pyridin-2-one (6 g, 30.15 mmol) and 4-oxo-piperidine-l-carboxylic acid tert-butyl ester (6.6 g, 33.15 mmol). Thevessel was then sealed and the reaction was stirred for 24 hat 70 SC. After the resulting mixture was cooled to RT, thesolvent was removed to give crude product as yellow solid.After recrystallization in MeOH, the desired title compoundwas obtained as tan solid. MS (ES+) : 280.1 (M+H) + . Calc'dfor C13H17N304 - 279.12.

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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.
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P370 + P378	In case of fire:
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 355818-98-3

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CAS No.: 355818-98-3

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[ 355818-98-3 ] Synthesis Path-Downstream 1~2

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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