1235036-16-4|tert-Butyl 6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopicolinate| Ambeed

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CAS No. :	1235036-16-4
Formula :	C₂₇H₂₅BrN₄O₃S
M.W :	565.48
SMILES Code :	O=C(OC(C)(C)C)C1=NC(N2CC3=C(C=CC=C3C(NC4=NC5=CC=CC=C5S4)=O)CC2)=CC=C1Br
MDL No. :	MFCD25542407

Yield	Reaction Conditions	Operation in experiment
80%		Cs2CO3 (4.1 g, 12.6 mmol) and 4A sieves were dried under high vacuum at 1500C for 6 to 10 hours before the start of the reaction. After cooling to room temperature, compound 94A (0.736g, 2.53 mmol) and compound IB (1.62 g, 3 mmol) were transferred to the reaction vessel and the atmosphere was purged with nitrogen. 12 mL of anhydrous DMA were then added and the reaction was stirred at 1200C for 12 hours. The cooled reaction mixture was then diluted with ethyl acetate and 10% citric acid. The organic phase was washed three times with citric acid, once with water and brine, and dried over Na2SO4. Concentration afforded an orange film/foam. Purification on Flash Master (SiO2, ethyl acetate/petroleum ether 0: 100 to 40:60) afforded a white solid (1.15 g, 80 % yield): 1H NMR (300 MHz, DMSO-d6) delta ppm 12.84 (1 H, s), 8.03 (1 H, d), 7.77 (2 H, m), 7.58 (1 H, d), 7.40 (4 H, m), 6.86 (1 H, d), 4.92 (2 H, s), 3.78 (2 H, t), 3.01 (2 H, t), 1.34 (9 H, s).
80%	With caesium carbonate; In ISOPROPYLAMIDE; at 120℃; for 12.0h;Inert atmosphere;	Cs2CO3 (4.1 g, 12.6 mmol) and 4A sieves were dried under high vacuum at 1500C for 6 to 10 hours before the start of the reaction. Once cooled down, compound 121A (0.736 g, 2.53 mmol) and compound IB (1.62 g, 3 mmol) were transferred to the reaction vessel and the atmosphere was purged with nitrogen. 12 mL of anhydrous DMA were then added and the reaction was stirred at 1200C for 12 hours. The cooled reaction mixture was then diluted with ethyl acetate and citric acid 10%. The organic phase was washed three times with citric acid, once with water and brine, and dried over Na2SO4. Concentration of the organic phase afforded an orange film/foam. Purification on Flash Master (SiO2, ethyl acetate/petroleum ether 0:100 to 40:60) afforded a the product 121B as a white solid (1.15 g, 80 % yield): 1H NMR (300 MHz, CDCl3) delta 7.86 (m, IH), 7.71 (d, IH), 7.60 (d, IH), 7.50 (m, IH), 7.42-7.22 (m, 5H), 6.67 (d, IH), 4.99 (s, 2H), 3.95 (t, 2H), 3.01 (t, 2H), 1.56 (s, 9H).
	With caesium carbonate; In N,N-dimethyl acetamide; at 120℃; for 12.0h;	Example 1E tert-butyl 6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopicolinate EXAMPLE 1D (0.736 g), EXAMPLE 1C (1.62 g), and Cs2CO3 (4.1 g) were stirred in 12 mL of anhydrous N,N-dimethylacetamide at 120 C. for 12 hours. The cooled reaction mixture was then diluted with ethyl acetate and 10% citric acid. The organic phase was washed three times with citric acid, once with water and brine, and dried over Na2SO4. Filtration and concentration afforded crude material, which was chromatographed on silica gel using 0-40% ethyl acetate in hexanes to provide the title compound.

	With caesium carbonate; In N,N-dimethyl acetamide; at 120℃; for 12.0h;	Example 1D tert-butyl 6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-bromopicolinate EXAMPLE 1C (0.736 g), EXAMPLE 1B (1.62 g), and Cs2CO3 (4.1 g) were stirred in 12 mL of anhydrous N,N-dimethylacetamide at 120 C. for 12 hours. The cooled reaction mixture was then diluted with ethyl acetate and 10% citric acid. The organic phase was washed three times with citric acid, once with water and brine, and dried over Na2SO4. Filtration and concentration afforded crude material, which was chromatographed on silica gel using 0-40% ethyl acetate in hexanes to provide the title compound.
	With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 12.0h;	A mixture of Example 5C (0.736 g), Example 5B (1.62 g), and Cs2C03 (4.1 g) in N,N- dimethylformamide (15 mL) was heated at 120 C for 12 hours, cooled, diluted with ethyl acetate, and acidified with 10% citric acid. The organic layer was washed with water and brine, dried over Na2S04, filtered and concentrated. The residue was purified by silica gel chromatography, eluting with 0-40% ethyl acetate in hexanes, to provide the title compound.

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CAS No.: 1235036-16-4

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CAS No.: 1235036-16-4

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[ 1235036-16-4 ] 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
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
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