951380-42-0|5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2(3H)-one| Ambeed

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CAS No. :	951380-42-0
Formula :	C₁₈H₁₈FNO₂S
M.W :	331.40
SMILES Code :	O=C(S1)CC2=C1CCN(C(C3=CC=CC=C3F)C(C4CC4)=O)C2
MDL No. :	MFCD13185970

Yield	Reaction Conditions	Operation in experiment
	With tetrabutylammomium bromide; sodium hydrogencarbonate; sodium bromide; In N,N-dimethyl-formamide; at 40 - 55℃; for 0.75h;Inert atmosphere;Product distribution / selectivity;	25.7g alpha-cyclopropylcarbonyl-2-fluorobenzyl bromide prepared in Example 1, 37.6g 2-oxo-4,5,6,7-tetrahydrothieno[3,2-c]pyridine p-toluenesulfonate, 33.6g sodium bicarbonate, 1.0g sodium bromide, 3.2g tetrabutylammonium bromide and 150ml DMF were added to a 1000ml four-neck flask equipped with a mechanical stirring device, a thermometer, a reflux condenser and a constant-pressure dropping funnel. The mixture was stirred for 45 minutes under nitrogen atmosphere at 40C?55C and cooled. 200ml ethyl acetate and 300ml water were added thereto, and the system was allowed to seperation. The organic layer was washed with 300ml water and 100ml saturated brine successively, and then dried over anhydrous magnesium sulfate. The resulting mixture was decolored with silica gel bed and filtered. The filtrate was distillated under reduced pressure and concentrated to give 26.75g brown gum. The yield was 94.5% and the purity was 87.46%.
	With sodium hydrogencarbonate;tetrabutylammomium bromide; sodium bromide; In N,N-dimethyl-formamide; at 40 - 55℃; for 0.75h;Inert atmosphere;Product distribution / selectivity;	25.7 g alpha-cyclopropylcarbonyl-2-fluorobenzyl bromide prepared in Example 1, 37.6 g 2-oxo-4,5,6,7-tetrahydrothieno [3,2-c]pyridine p-toluenesulfonate, 33.6 g sodium bicarbonate, 1.0 g sodium bromide, 3.2 g tetrabutylammonium bromide and 150 ml DMF were added to a 1000 ml four-neck flask equipped with a mechanical stirring device, a thermometer, a reflux condenser and a constant-pressure dropping funnel. The mixture was stirred for 45 minutes under nitrogen atmosphere at 40 C.-55 C. and cooled. 200 ml ethyl acetate and 300 ml water were added thereto, and the system was allowed to seperation. The organic layer was washed with 300 ml water and 100 ml saturated brine successively, and then dried over anhydrous magnesium sulfate. The resulting mixture was decolored with silica gel bed and filtered. The filtrate was distillated under reduced pressure and concentrated to give 26.75 g brown gum. The yield was 94.5% and the purity was 87.46%.
	With potassium hydrogencarbonate; In acetonitrile; at 10 - 15℃;	Example-9; Preparation of 5-(alpha-cycloprpylcarbonyl-2-fluorobenzyl)-2-oxo-4,5,6,7- tetrahydrothieno[3,2-c] pyridine of formula (II); To a solution of 2-bromo-l-cyclopropyl-2-(2 -fluorophenyl) ethanone (20 gm) in acetonitrile (90 ml) was cooled to 10C-15C and was added with potassium bicarbonate (19.3 gm). The reaction mass was added with 4,5,6,7-tetrahydrothieno[3,2-C] pyridine-2-one.PTSA (20.62 gm) in step wise manner over period of two hours and stirred for 2-3 hours at 10C-15C. The reaction mixture was added with 180 ml of pre-chilled water and 90 ml of ethyl acetate at the room temperature and stirred for 10-15 minutes and separated the layers. The organic <n="36"/>layer was washed with 10% aqueous solution of sodium chloride solution (90 ml) and charged with activated charcoal and stirred for 15 minutes at room temperature. Filtered the through hyflow bed and washed with 2><18 ml. of ethyl acetate, then filtrate was dried over anhydrous sodium sulfate and evaporated under reduced pressure to obtain the titled compound as an oil (20 gm).

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P342	If experiencing respiratory symptoms:
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P370	In case of fire:
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
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Disposal
Code	Phrase
P501	Dispose of contents/container to ...
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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
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
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.: 951380-42-0

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CAS No.: 951380-42-0

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