169749-89-7|Ethyl 8-chloro-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate| Ambeed

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CAS No. :	169749-89-7
Formula :	C₁₆H₁₅ClFNO₃
M.W :	323.75
SMILES Code :	O=C(C1=CC(C2CC2)=C3C(C)=C(Cl)C(F)=CN3C1=O)OCC
MDL No. :	MFCD08706401

Yield	Reaction Conditions	Operation in experiment
100%	With caesium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 90℃; for 1h;Inert atmosphere;Product distribution / selectivity;	Ethyl 8-(4-(((tert-butoxycarbonyl)-amino)-methyl)-phenyl)-1 -cyclopropyl-7-fluoro-9-methyl-4-oxo- 4H-quinolizine-3-carboxylate was prepared according to General Procedure A from ethyl 8- chloro-1 -cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate (100 mg, 0.31 mmol) and (4-(((ieri-butoxycarbonyl)-amino)-methyl)-phenyl)-boronic acid (101 mg, 0.40 mmol). Purification by flash silica column chromatography (DCM:MeOH) (1 :0 to 9:1 ) afforded the title compound as a yellow solid (167 mg, 100%).ESI-MS m/z: 495 (M+Na)+. The quinolizine scaffold (1 eq.), boronate (1 .3 eq.) and cesium carbonate (3 eq.) were added to a 3:1 mixture of 1 ,2-dimethoxyethane and water (4 mL). The mixture was degassed with argon. 1 ,1 '-Bis-diphenylphosphine ferrocene palladium(ll) dichloride (0.1 eq.) was added and the mixture was heated at 90 C under an argon atmosphere for 1 h. The reaction mixture was allowed to cool down.The usual work up procedure was as follows. The mixture was diluted with DCM (3 mL) and water was added (3 mL). The layers were separated using a phase separator and the aqueous layer was extracted with DCM (2 x 5 mL). The combined organic layers were dried over sodium sulfate and concentrated in vacuum. An alternative work up procedure consisted in filtering the residue and rinsing it with DCM (5 mL) prior to concentration of the solvents. The crude product was purified by flash silica column chromatography and dried in vacuum to afford the desired product.
100%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 1h;Inert atmosphere;	General procedure: [0156] The quinolizine scaffold (1 eq.), boronate (1.3 eq.)and cesium carbonate (3 eq.) were added to a 3:1 mixtureof 1,2-dimethoxyethane and water. Themixture was degassed with argon. 1,1?-Bis-diphenylphosphine ferrocenepalladium(II) dichloride (0.1 eq.) was added and the mixture was heated at 90C under an argon atmosphere for 1h. The reaction mixture was cooled. Themixture was diluted with CH2Cl2 (3 mL) and water was added (3 mL). The layers were separatedusing a phase separator and the aqueous layer was extracted with CH2Cl2 (2 x 5 mL). Thecombined organic layers were dried over sodium sulfate and concentrated in vacuo. The crude productwas purified by flash silica column chromatography and dried in vacuo to afford the desiredproduct. Ethyl 8-(4-(((tert-butoxycarbonyl)-amino)-methyl)-phenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate was prepared according to General Procedure A using ethyl 8-chloro-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate (100 mg, 0.31 mmol) and (4-(((tert-butoxycarbonyl)-amino)-methyl)-phenyl)-boronic acid (101 mg, 0.40 mmol). Purification by flash silica column chromatography (CH2Cl2:MeOH) (1:0 to 9:1) afforded the title compound as a yellow solid (167 mg, 100%). ESI-MS m/z: 495 (M+Na)+.

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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Response
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P301	IF SWALLOWED:
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P320
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P321
P322
P330	Rinse mouth.
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
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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.
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P401
P402	Store in a dry place.
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Disposal
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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
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H223	Flammable aerosol
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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
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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
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 169749-89-7

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CAS No.: 169749-89-7

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