1360551-94-5|(E)-2-(4-Bromophenyl)-2-cyclopropyl-N'-hydroxypropanimidamide| Ambeed

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CAS No. :	1360551-94-5
Formula :	C₁₂H₁₅BrN₂O
M.W :	283.16
SMILES Code :	CC(C1CC1)(C2=CC=C(Br)C=C2)/C(N)=N\O
MDL No. :	MFCD30530730

Yield	Reaction Conditions	Operation in experiment
		Iota,Gamma-Carbonyldiimidazole (4.9 g, 30.7 mmol) is added to a mixture of lH-pyrazole-4- carboxylic acid (3.4 g, 30.7 mmol) in 1,4-dioxane (150 ml). The mixture is stirred at 50°C for 30 minutes, 1- 16 is added and the reaction mixture is heated at 85°C for 48 hours. The reaction mixture is cooled to room temperature, poored into a solution of saturated NaHC03 and extracted with EtOAc. The organic layers are dried over MgS04, filtered and concentrated to afford the crude product that is purified via flash chromatography (Si02, 0-6percent MeOH/CH2Cl2) to afford the title intermediate (6.9 g); m/z 359,361 [M, M+2H] .
6.9 g		Synthesis of 3-[1-(4-bromo-phenyl)-1-cyclopropyl-ethyl]-5-(1H-pyrazol-4-yl)-[1,2,4]oxadiazole 1,1'-Carbonyldiimidazole (4.9 g, 30.7 mmol) is added to a mixture of <strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> (3.4 g, 30.7 mmol) in 1,4-dioxane (150 ml). The mixture is stirred at 50° C. for 30 minutes, I-16 is added and the reaction mixture is heated at 85° C. for 48 hours. The reaction mixture is cooled to room temperature, poored into a solution of saturated NaHCO3 and extracted with EtOAc. The organic layers are dried over MgSO4, filtered and concentrated to afford the crude product that is purified via flash chromatography (SiO2, 0-6percent MeOH/CH2Cl2) to afford the title intermediate (6.9 g); m/z 359,361 [M, M+2H].

Yield	Reaction Conditions	Operation in experiment
		To a suspension of 1-77 (3.0 g, 9.71 mmol) in THF (40 ml) is added 1,1'- carbonyldiimidazole (1.6 g, 9.71 mmol) at room temperature. The mixture is stirred at 50 C for 30 minutes. After this time 1-16 (2.5 g, 8.83 mmol) is added and the resulting mixture is heated at 80C for 3 hours. The mixture is cooled down and treated with AcOH (8ml). The mixture is warmed to 80C and stirred over night. Upon cooling toroom temperature, the reaction is concentrated and diluted with water. The product is extracted into DCM (2x). The combined organics are washed with brine and dried over anhydrous MgS04. The mixture is filtered and concentrated. The remaining crude is purified via flash chromatography (silica gel, 0-5% MeOH/DCM) to afford 1-78 (2.2 g).
2.2 g		To a suspension of I-77 (3.0 g, 9.71 mmol) in THF (40 ml) is added 1,1?-carbonyldiimidazole (1.6 g, 9.71 mmol) at room temperature. The mixture is stirred at 50 C. for 30 minutes. After this time I-16 (2.5 g, 8.83 mmol) is added and the resulting mixture is heated at 80 C. for 3 hours. The mixture is cooled down and treated with AcOH (8 ml). The mixture is warmed to 80 C. and stirred over night. Upon cooling to room temperature, the reaction is concentrated and diluted with water. The product is extracted into DCM (2×). The combined organics are washed with brine and dried over anhydrous MgSO4. The mixture is filtered and concentrated. The remaining crude is purified via flash chromatography (silica gel, 0-5% MeOH/DCM) to afford I-78 (2.2 g). In a microwave reaction vessel is added I-78 (0.50 g, 0.90 mmol) in 15 ml of DMF, followed by the addition of 2-aminopyrimidine-5-boronic acid pinacol ester (0.30 g, 1.35 mmol), tetrakis(triphenylphosphine)palladium(0) (105 mg, 0.09 mmol) and aq. Na2CO3 (2.0M, 1.8 ml). The reaction mixture is stirred at 85 C. for 16 hours. After this time the reaction mixture is poured into brine and extracted with EtOAc (3×). The combined organic fractions are dried over anhydrous MgSO4, filtered, then concentrated in vacuo to give the crude material. Purification via flash chromatography (silica gel, 0-5% MeOH/DCM) affords the title intermediate (150 mg); m/z 570.4 [M+H]

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Code	Phrase
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P378
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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.
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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.
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P370 + P378	In case of fire:
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Disposal
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CAS No.: 1360551-94-5

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CAS No.: 1360551-94-5

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[ 1360551-94-5 ] Synthesis Path-Downstream 1~2

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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