1011716-95-2| Ethyl 2-amino-5-(4-(methoxycarbonyl)phenyl)-1H-pyrrole-3-carboxylate| Ambeed

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CAS No. :	1011716-95-2
Formula :	C₁₅H₁₆N₂O₄
M.W :	288.30
SMILES Code :	O=C(C1=C(N)NC(C2=CC=C(C(OC)=O)C=C2)=C1)OCC

Yield	Reaction Conditions	Operation in experiment
85.3%		Sodium (1.38 g, 60 mmol) was added to ethanol (150 mL) and stirred until the sodium was dissolved. The reaction was cooled to 0 0C and a solution of <strong>[57508-48-2]ethyl 2-amidinoacetate hydrochloride</strong> (10.0 g, 0.06 mol) was added and stirred for 30 min. Methyl 4-(2-bromoacetyl)benzoate 106 (7.71 g, 0.03 mol) was then added. The resulting mixture was stirred at room temperature for 24 h. The reaction mixture was concentrated and the residue was dissolved with ethyl acetate, filtered and the filtrate was washed with water. The aqueous phase was extracted with ethyl acetate. The combined organic layer was washed with brine, dried over MgSO4 and filtered. The filtrate was concentrated and the residue was purified by column chromatography to give the compound 107 (7.38 g, 85.3%). LCMS: 289 [M+l]+; 1H <n="257"/>NMR (DMSO-J6) : delta 1.25 (t, J= 6.9 Hz, 3H), 3.82 (s, 3H), 4.14 (q, J= 6.9 Hz, 2H), 5.81 (s, 2H), 6.71 (s, IH), 7.61 (d, J= 8.7 Hz, 2H), 7.84 (d, J= 8.7 Hz, 2H), 10.94 (s, IH).
56.7%		Step-I: Ethyl 2-amino-5-(4-methoxycarbonylphenyl)-1H-pyrrole-3-carboxylate (XI-7-I) Na metal (1.96 g, 85.3 mmol) was added portion wise to ethanol (210 mL) and stirred for 30 minutes to get clear solution. To this was added ethyl 3-amino-3-imino-propanoate hydrochloride (CAS: 57508-48-2, 14.25 g, 85.6 mmol) and stirred at room temperature for additional 30 minutes. Finally, methyl 4-(2-bromoacetyl)benzoate (11 g, 42.8 mmol) was added to the reaction mixture and stirred for 16-20 h at room temperature. After completion of the reaction (as indicated by TLC and LCMS), reaction mixture was filtered through celite and the residue was washed with MeOH (50 mL*2). The combined filtrate was concentrated under reduced pressure and the residue was purified using silica gel column chromatography (40% EtOAc in hexane) to provide XI-7-I (7 g, 56.7% yield). LCMS; m/z: 289.1 (M+1)+.

Yield	Reaction Conditions	Operation in experiment
56.7%		Step-1: Synthesis of ethyl 2-amino-5-(4-methoxycarbonylphenyl)-lH-pyrrole-3-carboxylate (1-1): Na metal (1.96 g, 85.3 mmol) was added portion wise to EtOH (210 mL) and stirred for 30 min to get clear solution. To this was added ethyl 3-amino-3-imino-propanoate hydrochloride (CAS: 57508-48-2, 14.25 g, 85.6 mmol) and stirred at room temperature for additional 30 min. Finally, methyl 4-(2-bromoacetyl) benzoate (1 1 g, 42.8 mmol) was added to the reaction mixture and was stirred for 16-20 h at room temperature. After completion of the reaction (as indicated by TLC and LCMS), reaction mixture was filtered through celite and the residue was washed with MeOH (50 mL x 2). The combined filtrate was concentrated under reduced pressure and the residue was purified using column chromatography (Si02, 40% EtOAc in hexane) to provide 1-1 (7 g, 56.7% yield). LCMS: m/z 289.1 (M + 1)+.
56.7%		Step-I: Ethyl 2-amino-5-(4-methoxycarbonylphenyl)-lH-pyrrole-3-carboxylate (XI-7-I): Na metal ( 1 .96 g, 85.3 mmol) was added portion wise to ethanol (210 mL) and stirred for 30 minutes to get clear solution. To this was added ethyl 3-amino-3-imino-propanoate hydrochloride (CAS: 57508-48-2, 14.25 g, 85.6 mmol) and stirred at room temperature for additional 30 minutes. Finally, methyl 4-(2-bromoacetyl) benzoate ( 1 1 g, 42.8 mmol) was added to the reaction mixture and stirred for 16-20 h at room temperature. After completion of the reaction (as indicated by TLC and LCMS), reaction mixture was filtered through celite and the residue was washed with MeOH (50 mL x 2). The combined filtrate was concentrated under reduced pressure and the residue was purified using silica gel column chromatography (40% EtOAc in hexane) to provide XI-7-I (7 g, 56.7% yield). LCMS; m/z: 289.1 (M+ 1 )+.

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CAS No.: 1011716-95-2

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CAS No.: 1011716-95-2

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[ 1011716-95-2 ] 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
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