1190363-46-2|(6S,9R)-6-(2,3-Difluorophenyl)-9-((triisopropylsilyl)oxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one| Ambeed

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CAS No. :	1190363-46-2
Formula :	C₂₅H₃₃F₂NO₂Si
M.W :	445.62
SMILES Code :	O=C1[C@H](C2=CC=CC(F)=C2F)CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C3=NC=CC=C31
MDL No. :	MFCD28387029

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Yield	Reaction Conditions	Operation in experiment
	With sodium t-butanolate; 2-(dicyclohexylphosphino)-2'-methylbiphenyl;palladium diacetate; In toluene; at 80℃; for 20h;	(6S,9R)-6-(2,3-Difluorophenyl)-9-(triisopropylsilyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one. See Fox, J. M.; Huang, X.; Chieffi, A.; Buchwald, S. L. J. Am. Chem. Soc. 2000, 122, 1360-1370. In an oven-dried 1 L flask was Sodium tert-butoxide (13.19 g, 137 mmol), PALLADIUM(II) ACETATE (0.948 g, 4.22 mmol), and 2-(Dicyclohexylphosphino)-2'-methylbiphenyl (1.539 g, 4.22 mmol) weighed in a nitrogen bag. (R)-9-(triisopropylsilyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one (35.21 g, 106 mmol), Toluene (106 mL) (degassed in the original bottle by nitrogen gas), and <strong>[38573-88-5]1-<strong>[38573-88-5]bromo-2,3-difluorobenzene</strong></strong> (14.18 mL, 127 mmol) were added under nitrogen. The flask stirred at 80° C. in a pre-heated oil bath for 20 h. Volatiles were stripped off and the residue was partitioned between EtOAc (400 ml) and water (400 ml). The layers were separated. The aqueous layer was extracted with EtOAc (50 ml). The combined organic layer was washed with brine, dried and concentrated to a dark oil. It was passed through a plug of silica gel (loaded with CH2Cl2 and eluted with EtOAc/hexane up to 30percent EtOAc). The crude product was obtained as a dark red oil (86percent mass recovery),. 1H NMR showed approximately 6/1 ratio of the desired trans isomer to the cis isomer. MS(ESI)[M+H+]=446.21.
	With palladium diacetate; sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 95℃; for 4h;Large scale;	4.2.1. First-generation strong base process. A mixture of toluene (14.9 L), 2 (3.50 kg, 18.1 mol), 1 (4.92 kg, 14.8 mol), palladium acetate (0.132 kg, 0.588 mol), tri-tert-butylphosphonium tetrafluoroborate (0.174 kg, 0.600 mol), and sodium tert-butoxide (1.88 kg, 19.6 mol) was heated to 95 °C for 4 h. The resulting dark mixture was cooled to 25 °C and diluted with ethyl acetate (44.5 L), washed with saturated ammonium chloride solution (224.7 L), phase split, and concentrated the organic to ~25 L under vacuum. The dark solution was absorbed onto a packed bed of alumina (19.8 kg) and eluted with toluene (203 L). The fractions containing 3 were combined and solvent swapped to IPA and concentration to 3 L/kg of 3. The IPA solution brought to 45 °C and water (1.5 L/kg) was added to the solution over 10 min, and the mixture seeded with 5 wt percent 3. The mixture was cooled to 40 °C over 2.5 h and water (1.5 L/kg) was added to the solution over 50 min. The resulting slurry was cooled to 25 °C over 1 h and aged for an additional 1 h followed by filtration. The cake was washed with a solution of IPA/water (1:1, 9.17 L) and dried under vacuum (at atmospheric pressure, 50 °C) for 24 h to afford 3 (4.15 kg, 63percent, 12:1 dr).

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CAS No.: 1190363-46-2

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CAS No.: 1190363-46-2

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Application In Synthesis of [ 1190363-46-2 ]

[ 1190363-46-2 ] Synthesis Path-Downstream 1~3

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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