960203-42-3|tert-Butyl 4-(2-((2,4-dimethylphenyl)thio)phenyl)piperazine-1-carboxylate|Ambeed

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CAS No. :	960203-42-3
Formula :	C₂₃H₃₀N₂O₂S
M.W :	398.56
SMILES Code :	CC1=C(C=CC(C)=C1)SC2=C(N3CCN(C(OC(C)(C)C)=O)CC3)C=CC=C2

Yield	Reaction Conditions	Operation in experiment
83%		Example 7: Preparation of te/t-butyl 4-(2-((2,4-dimethylphenyl)thio)phenyl)piperazine-1 - carboxylate (Mb) from te/t-butyl 4-(2-bromophenyl)piperazine-1 -carboxylate (If) To a solution of te/t-butyl 4-(2-bromophenyl)piperazine-1 -carboxylate If (1 .0 g, 2.93 mmol) in dry THF (10 mL) sBuLi (2.69 mL, 3.22 mmol) was added at -78qC. After stirring for 15 min, solution of Ilia (0.96 g, 3.52 mmol) in dry THF (5 mL) was added at -78C. Obtained reaction mixture was then stirred at room temperature for 18 h, then 20 mL water was added and product was extracted to EtOAc (2 x 10 mL). Combined organic layers were washed with brine (2 x 20 mL), dried over MgS04, and solvent was evaporated to give crude product, which was purified by chromatography (methylcyclohexane/EtOAc) to afford title compound lib as yellowish oil, which crystalized upon standing (0.96 g, 83% yield): H NMR (CDCI3, 500 MHz) δ 1 .51 (s, 9H), 2.33 (s, 3H), 2.37 (s, 3H), 3.02 (m, 4H), 3.63 (m, 4H), 6.53 (dd, J = 1 .4, 7.9 Hz, 1 H), 6.88 (m, 1 H), 7.02-7.05 (m, 2H), 7.08 (m, 1 H), 7.16 (m, 1 H), 7.38 (d, J = 7.8 Hz, 1 H); MS (ESI) mlz. 399 [MH]+.
83%		Example 7 Preparation of tert-butyl 4-(2-((2,4-dimethylphenyl)thio)phenyl)piperazine-1-carboxylate (IIb) from tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate (If) To a solution of tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate If (1.0 g, 2.93 mmol) in dry THF (10 mL) sBuLi (2.69 mL, 3.22 mmol) was added at -78C. After stirring for 15 min, solution of IIIa (0.96 g, 3.52 mmol) in dry THF (5 mL) was added at -78C. Obtained reaction mixture was then stirred at room temperature for 18 h, then 20 mL water was added and product was extracted to EtOAc (2 x 10 mL). Combined organic layers were washed with brine (2 x 20 mL), dried over MgSO4, and solvent was evaporated to give crude product, which was purified by chromatography (methylcyclohexane/EtOAc) to afford title compound IIb as yellowish oil, which crystalized upon standing (0.96 g, 83% yield): 1H NMR (CDCl3, 500 MHz) δ 1.51 (s, 9H), 2.33 (s, 3H), 2.37 (s, 3H), 3.02 (m, 4H), 3.63 (m, 4H), 6.53 (dd, J = 1.4, 7.9 Hz, 1 H), 6.88 (m, 1 H), 7.02-7.05 (m, 2H), 7.08 (m, 1 H), 7.16 (m, 1 H), 7.38 (d, J = 7.8 Hz, 1 H); MS (ESI) m/z: 399 [MH]+.

Yield	Reaction Conditions	Operation in experiment
42%		To a solution of IVb (0.53 g, 1.91 mmol) or a salt thereof (IVb') in AcOH (10 mL) at 2C a solution of NaNO2 (0.14 g, 2.0 mmol) in water (2 mL) was slowly added. After stirring at 2C for 30 min to the reaction mixture was added VI (0.28 mL, 2.1 mmol), and the obtained reaction mixture was stirred at 20C for 2 h. Water (30 mL) was added and the product was extracted to toluene (2 x 20 mL). Combined organic layers were dried over MgSO4, salts were filtered off and filtrate was evaporated to afford crude product which was purified by chromatography (Silicagel, eluent MeCy/EtOAc mixture) to afford the title compound VIIb as yellow oil (0.32 g, 42% yield): 1H NMR (CDCl3, 500 MHz) δ 1.51 (s, 9H), 2.33 (s, 3H), 2.37 (s, 3H), 3.02 (m, 4H), 3.63 (m, 4H), 6.53 (dd, J = 1.4, 7.9 Hz, 1 H), 6.88 (m, 1 H), 7.02-7.05 (m, 2H), 7.08 (m, 1 H), 7.16 (m, 1 H), 7.38 (d, J = 7.8 Hz, 1 H); MS (ESI) m/z: 399 [MH]+.
42%		To a solution of IVb (0.53 g, 1.91 mmol) or a salt thereof (IVb') in AcOH (10 mL) at 2C a solution of NaN02 (0.14 g, 2.0 mmol) in water (2 mL) was slowly added. After stirring at 2C for 30 min to the reaction mixture was added VI (0.28 mL, 2.1 mmol), and the obtained reaction mixture was stirred at 20 C for 2 h. Water (30 mL) was added and the product was extracted to toluene (2 x 20 mL). Combined organic layers were dried over MgS04, salts were filtered off and filtrate was evaporated to afford crude product which was purified by chromatography (Silicagel, eluent MeCy/EtOAc mixture) to afford the title compound Vllb as yellow oil (0.32 g, 42% yield): 1H NMR (CDCI3, 500 MHz) δ 1 .51 (s, 9H), 2.33 (s, 3H), 2.37 (s, 3H), 3.02 (m, 4H), 3.63 (m, 4H), 6.53 (dd, J = 1.4, 7.9 Hz, 1 H), 6.88 (m, 1 H), 7.02-7.05 (m, 2H), 7.08 (m, 1 H), 7.16 (m, 1 H), 7.38 (d, J = 7.8 Hz, 1 H); MS (ESI) m/z: 399 [MH]+.

Precautionary Statements-General
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Code	Phrase
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P235	Keep cool
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P263	Avoid contact during pregnancy/while nursing.
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Code	Phrase
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P378
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
Storage
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P401
P402	Store in a dry place.
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P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 960203-42-3

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CAS No.: 960203-42-3

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[ 960203-42-3 ] 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