896466-67-4|3-Chloro-5-(4-methylpiperazin-1-yl)benzonitrile| Ambeed

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CAS No. :	896466-67-4
Formula :	C₁₂H₁₄ClN₃
M.W :	235.72
SMILES Code :	N#CC1=CC(N2CCN(CC2)C)=CC(Cl)=C1
MDL No. :	MFCD27931755

Yield	Reaction Conditions	Operation in experiment
93%	With potassium carbonate; In dimethyl sulfoxide; at 80℃; for 20h;	5-Fluoro-3-chloro-benzonitrile (Ig, 6.4 mmol) was dissolved in DMSO (20 ml) followed by addition Of K2CO3 (1.3g, 9.6 mmol) and 1 -methyl piperazine (1.4 ml, 12.8 mmol). The reaction mixture was heated at 80 0C for 20 hours. Diethyl ether was added to the crude material (10 ml) then acidified with IN HCl. A precipitate was filtered off from the crude reaction mixture to give 3-chloro-5-(4-methyl- rhoirhoerazin-l-yl)-benzonitrile (1.4g, 93% yield) as a white solid (LC/MS: Rt 1.83 [M + H]+ 236, acidic method).
93%	With potassium carbonate; In dimethyl sulfoxide; at 80℃; for 20h;	18A. Synthesis of 3-Cmoro-5-(4-methyl^iperazm-l-ylVbeiizomtrile; 5-Fluoro-3-chloro-benzonitrile (Ig, 6.4 mmol) was dissolved in DMSO (20 ml) followed by addition OfK2CO3 (1.3g, 9.6 mmol) and 1-methyl piperazine (1.4 ml, 12.8 mmol). The reaction <n="215"/>mixture was heated at 80 0C for 20 hours. Diethyl ether was added to the crude material (10 ml) then acidified with IN HCl. A precipitate was filtered off from the crude reaction mixture to give 3-chloro-5-(4-methyl-piperazin-l-yl)-benzonitrile (1.4g, 93% yield) as a white solid (LC/MS: Rt 1.83 [M + H]+ 236, acidic method).
61%	With potassium carbonate; In dimethyl sulfoxide; at 100℃;	STEP A A mixture of <strong>[327056-73-5]3-chloro-5-fluoro-benzonitrile</strong> (1.1 g, 7.07 mmol), 1-methyl-piperazine (1.18 ml, 10.6 mmol), and K2CO3 (2.92 g, 21.21 mmol) in DMSO (25 ml) was heated to 100C overnight and then partitioned between water and Et2O. The aqueous phase was extracted with Et2O and the collected organic phases were dried over Na2SO4 and evaporated under vacuum. The residue was dissolved in Et2O and extracted with 0.5 M HCl. The aqueous phase was basified with NH4OH and extracted with DCM. The organic phase was dried over Na2SO4 and evaporated to give 1.01 g of 3-chloro-5-(4-methyl-piperazin-1-yl)-benzonitrile. Y=61%

	With potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 0.666667h;microwave irradiation;	Preparation 4: 1 -[3-ChIoro-5-(4-methyI-piperazin-1 -yl)-phenyl]-ethanone; STEP A; A mixture of <strong>[327056-73-5]3-chloro-5-fluoro-benzonitrile</strong> (1 g, 6.45 mmol), 1-methyl-piperazine (0.715 ml, 6.45 mmol), and K2CO3 (2.64 g, 19.3 mmol) in DMF (5 ml) was heated to 1400C for 40 min in a microwave apparatus. The resulting slurry was filtered and the solvent was removed in vacuo to give 1 g of 3-chloro-5-(4-methyl- piperazin-1-yl)-benzonitrile. The crude reaction mixture was used in the next step without any further purification.
	With potassium carbonate; In dimethyl sulfoxide; at 20 - 80℃;	3-Chloro-5-fluorobenzonitrile (0.50 g, 3.21 mmol) in dimethyl sulfoxide (10 ml.) was stirred at room temperature under an atmosphere of argon (following a similar method to that of WO200670195). Potassium carbonate (0.67 g, 4.82 mmol) and then 1-methylpiperidine (0.71 ml_, 6.42 mmol) were added. The reaction mixture was heated at 80 0C overnight. The reaction mixture was cooled to room temperature and diethyl ether (5 ml.) was added. A white precipitate formed which was filtered off. The filtrate was acidified using 1 M hydrochloric acid to pH 5. The white precipitate was filtered. Further product precipitated out in the filtrate and was collected. This was repeated twice to give the title compound. LC/MS (ES+ve): [M+H]+ at m/z 236, 238 (Ci2H14CIN3 requires [M+H]+ at m/z 236, 238).

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CAS No.: 896466-67-4

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CAS No.: 896466-67-4

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[ 896466-67-4 ] Synthesis Path-Downstream 1~1

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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
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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
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