87488-61-7|3-(Dimethylamino)-1-(2-nitrophenyl)prop-2-en-1-one| Ambeed

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CAS No. :	87488-61-7
Formula :	C₁₁H₁₂N₂O₃
M.W :	220.22
SMILES Code :	O=C(C1=CC=CC=C1[N+]([O-])=O)/C=C/N(C)C
MDL No. :	MFCD03939294

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Yield	Reaction Conditions	Operation in experiment
90%	With hydrazine hydrate; In ethanol;	The intermediate 1 (114 mg, 0.6 mmol) with ethanol mixed solvent, with the addition of about two equivalents of hydrazine hydrate, stirring the reaction from a few hours to intermediate 1 disappears. Cooling, to evaporate the solvent, get 90 mg intermediate 2, yield 90%,
87%	With hydrazine hydrate; at 100℃; for 10h;	Compounds13a-d were synthesized as reported in the literature [14,15]. A so-lution of commercially available 2-nitroacetophenone and N,N-dimethylformamide dimethyl acetal in DMF was heated at 100Cfor 2 h. The reaction mixture was concentrated and the resultantsolid was washed with Et2O and collected by ltration to afford10a. 10a and hydrazine monohydrate in ethanol was reuxed for10 h. The mixture was concentrated and the resultant was sub-jected to column chlomatography on silica gel to give 11a. 2-nitrobenzamide was dissolved in dimethylformamide dimethyla-cetal and heated to 100C for 1 h. The reaction mixture was cooledand a white precipitate was collected by ltration and rinsed withhexane to provide 10b. 10b in acetic acid and n-butanol was treatedwith hydrazine monohydrate, and heated to reux for 2 h. Thesolvent was removed in vacuo, and the residue was subjected tocolumn chlomatography on silica gel to give 11b. 13a-b could beobtained through methylation and reduction. A cooper-catalizedcoupling was used to synthesize 12c and 12d and followed by areduction, 13c and 13d were obtained in good yields. Condensationof commercially available 2,4-dichloropyrimidine with 13a-d in 2-BuOH containing DIPEA provided intermediates with structure15a-d. 4-methylbenzenesulfonic acid hydrate was added in oneportion to 15 and 4-uoro-2-methoxy-5-nitroaniline in 2-pentanol.The resulting mixture was stirred at 105C for 2.5 h. The mixturewas cooled to room temperature. The precipitate was collected byltration, washed with 2-pentanol, and dried under vacuum toafford 16a-16d as a yellow solid, which were used in the subse-quent reaction without purication.
	With hydrazine; In ethanol;Reflux;	To a solution of compound 2 (20 g, 0.09 mol) in absolute ethanol (168 mL) was added H2NNH2 (4.3 g, 0.133 mol). After the addition was completed, the mixture was stirred at reflux overnight. The resulting mixture was concentrated under vacuum. The residue was washed with water (50 mL) and dried under vacuum to give compound 3 (15.1 g, yield: 88%), which was used to the next step without further purification. 1H NMR (CDCI3 300MHz TMS): 57.74-7.70 (m, 2H), 7.64-7.57 (m, 2H), 7.50-7.45 (m, 1 H), 6.53-6.51 (m, 1 H), 6.1 1 (brs, 1 H).

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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 87488-61-7

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CAS No.: 87488-61-7

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[ 87488-61-7 ] 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