799012-78-5|(S)-5-Chloro-N-(oxiran-2-ylmethyl)thiophene-2-carboxamide| Ambeed

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CAS No. :	799012-78-5
Formula :	C₈H₈ClNO₂S
M.W :	217.67
SMILES Code :	O=C(C1=CC=C(Cl)S1)NC[C@@H]2OC2
MDL No. :	MFCD27987973

Yield	Reaction Conditions	Operation in experiment
86%	With magnesium(II) perchlorate In acetonitrile at 25 - 30℃; for 3 h;	4-(4-Aminophenyl)morpholin-3-one (Formula V; 50 g) was dissolved in acetonitnle (500 mL) at 25°C to 30°C. 5-Chloro-N-[(2S)-2-oxiranylmethylj-2- thiophenecarboxamide (from Example 4; Formula IV; 58 g) and magnesium perchlorate (12.5 g) were added to the reaction mixture, and the reaction mixture was stirred at 25°C to 30°C for 3 hours. Toluene (500 mL) and aqueous sodium chloride solution (20percent, 500 mL) were added slowly to the reaction mixture, and the reaction mixture was stirred for 2 hours. The solid was filtered, washed with water (100 mL), and suck dried. The solid was dried at 55°C to 60°C under vacuum for S hours to obtain cmde S-chloro-N-((2R)-2- hydroxy-3 - { [4-(3-oxo-4-morpholinyl)-phenyljamino }propyl)-2-thiophenecarboxamide (90 g, 84.5percent). The cmde material (50 g) was stirred with denatured spirit (500 mL) at 50°C to 55°C for 45 minutes. The reaction mixture was cooled to 25°C to 30°C, filtered, and washed with denatured spirit (100 mL). The solid obtained was suck dried, and then further dried at 55°C to 60°C for 12 hours to obtain 5-chloro-N-((2R)-2-hydroxy-3-[4-(3- oxo-4-morpholinyl)-phenyljamino }propyl)-2-thiophenecarboxamide.Yield: 86percentHPLC Purity: 99.88percent
77%	at 70 - 75℃; for 4 h;	4-Aminophenyl morpholinone-3-one (Formula VI - 1.76 g, 0.00914 moles) was added to a solution of 5-chloro-N-[(2S)-oxiran-2-ylmethyl]thiophene-2-carboxamide (Formula V - 2 g, 0.00919 moles) in ethanol (31.5 mL) and deionized water (3.5 mL) at ambient temperature. The mixture was allowed to heat to 70°C to 75°C and stirred for 4 hours at 70°C to 75°C. The reaction mixture was cooled to 15°C, and the slurry obtained was stirred for 1 hour at 15°C to 20°C. The slurry was filtered and suck dried. The wet solid was dried under vacuum at 40°C to 45°C.
62%	at 75℃;	Step a): 5-Chloro-N-((2R)-2-hydroxy-3-[4-(3-oxo-4-morpholinyl)phenyl]amino}-propyl)-2-thiophenecarboxamide; 6.18 g (32 mmol) of 4-(4-aminophenyl)morpholin-3-one (Example 2A) and 7.00 g (32 mmol) of 5-chloro-N-[(2S)-2-oxiranylmethyl]-2-thiophenecarboxamide (Example 3A) are suspended in 130 ml of ethanol/water (9:1) and stirred at 75° C. overnight (formation of a solution). The solution is cooled in an ice-bath, and the resulting white precipitate is filtered off, washed with diethyl ether and dried under high vacuum. This gives 4.98 g of the title compound. Concentration of the mother liquor, another addition of 3.5 g (16 mmol) of 5-chloro-N-[(2S)-2-oxiranylmethyl]-2-thiophenecarboxamide in 50 ml of ethanol/water (9:1), more stirring at 75° C. overnight and filtration of the precipitate obtained after cooling in an ice-bath gives another 3.44 g of the title compound.Yield: 8.42 g in total (62percent of theory)LC-MS (method 1): R_t=1.46 min;MS (ESIpos): m/z=410 [M+H]⁺;¹H-NMR (300 MHz, DMSO-d₆): δ=8.60 (t, 1H), 7.69 (d, 1H), 7.18 (d, 1H), 7.02 (d, 2H), 6.59 (d, 2H), 5.65 (t, 1H), 5.08 (d, 1H), 4.13 (s, 2H), 3.91 (dd, 2H), 3.87-3.74 (m, 1H), 3.59 (m, 2H), 3.30-2.90 (m, 4H).

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
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P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P308	IF exposed or concerned:
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P352	Wash with plenty of soap and water.
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P363	Wash contaminated clothing before reuse.
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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
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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
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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
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.: 799012-78-5

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CAS No.: 799012-78-5

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