1196101-46-8|Methyl 3-ureido-4,5-dihydrothiophene-2-carboxylate| Ambeed

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CAS No. :	1196101-46-8
Formula :	C₇H₁₀N₂O₃S
M.W :	202.23
SMILES Code :	O=C(C1=C(NC(N)=O)CCS1)OC

Yield	Reaction Conditions	Operation in experiment
95%	With hydrogenchloride; In methanol; water; at 20 - 25℃;Inert atmosphere; Reflux;Product distribution / selectivity;	EXAMPLE 2 3-Ureido-4,5-dihvdro-thiophene-2-carboxylic acid methyl esterCompound III (urea; 2 equiv.) was charged into a vessel equipped with a stirrer, N2 line and thermocouple thermometer followed by methanol (1.5 to 2 mL/g of compound Ha) and compound Ha (1 equiv) (see Scheme 5). Cone. HCl (0.2 equiv) was charged at 20-25 0C and the mixture stirred at reflux for 4-6 hours. The reaction mixture was cooled to 0 0C and the resulting solid was collected by filtration. The cake was washed with water (twice with 1 mL/g of compound Ha) to afford compound IVa as a white solid in 95% yield. 95% yield, 1H NMR (500 MHz, (CD3)2SO) delta 3.10 (dd, 2 H, / = 8.5, 8.5 Hz), 3.50 (dd, 2 H, / = 8.5, 8.5 Hz), 3.73 (s, 3 H), 6.50-7.20 (bs, 2 H), 9.47 (s, 1 H); 13C NMR (125 MHz, (CD3)2SO) delta 28.7, 37.8, 52.4, 100.0, 151.6, 154.7, 165.7; LCMS (EI) for C7H11N2O3S, (M+H)+ calcd. 203.0, measd. 203.0.
95%	With hydrogenchloride; In methanol; water;Inert atmosphere; Reflux; Large scale;	Urea (2.16 kg, 35.9 mol) was charged into a dry, jacketed reactor equipped with a stirrer, N2 line and thermocouple thermometer. 3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester (Compound IV, 3.0 kg) was charged followed by methanol (4.5 l). Conc. HCl (297 ml, 3.59 mol) was charged at 20-25 C. and the mixture stirred at reflux for 4-6 hours. The reaction mixture was cooled to 0 C. and the resulting solid was collected by filtration. The cake was washed with water twice (2 l water per wash) and dried in a vacuum oven at 50 C. to afford 4.17 kg (83% w/w) of compound V (95% yield), 1H NMR (500 MHz, (CD3)2SO) delta 3.10 (dd, 2H, J=8.5, 8.5 Hz), 3.50 (dd, 2H, J=8.5, 8.5 Hz), 3.73 (s, 3H), 6.50-7.20 (bs, 2H), 9.47 (s, 1H); 13C NMR (125 MHz, (CD3)2SO) delta 28.7, 37.8, 52.4, 100.0, 151.6, 154.7, 165.7; LCMS (EI) for C7H11N2O3S, (M+H)+ calcd. 203.0, measd. 203.0.
	With hydrogenchloride; In methanol;Inert atmosphere; Reflux; Large scale;	Urea (2.16 kg, 35.9 mol) was charged into a dry, jacketed reactor equipped with a stirrer, N2 line and thermocouple thermometer. 3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester (Compound IV, 3.0 kg) was charged followed by methanol (4.5 1). Cone. HC1 (297 ml, 3.59 mol) was charged at 20-25 C and the mixture stirred at reflux for 4-6 hours. The reaction mixture was cooled to 0 C and the resulting solid was collected by filtration. The cake was washed with water twice (2 1 water per wash) and dried in a vacuum oven at 50 C to afford 4.17 kg (83 % w/w) of compound V (95% yield), 1H NMR (500 MHz, (CD3)2SO) delta 3.10 (dd, 2 H, J = 8.5, 8.5 Hz), 3.50 (dd, 2 H, J = 8.5, 8.5 Hz), 3.73 (s, 3 H), 6.50-7.20 (bs, 2 H), 9.47 (s, 1 H); 13C NMR (125 MHz, (CD3)2SO) delta 28.7, 37.8, 52.4, 100.0, 151.6, 154.7, 165.7; LCMS (EI) for C7Hi iN203S, (M+H)+ calcd. 203.0, measd. 203.0.

4.17 kg	With hydrogenchloride; In methanol; water; at 20 - 25℃;Inert atmosphere; Reflux;	Urea (2.16 kg, 35.9 mol) was charged into a dry, jacketed reactor equipped with a stirrer, N2 line and thermocouple thermometer. 3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester (Compound IV, 3.0 kg) was charged followed by methanol (4.5 l). Conc. HCl (297 ml, 3.59 mol) was charged at 20-25 C. and the mixture stirred at reflux for 4-6 hours. The reaction mixture was cooled to 0 C. and the resulting solid was collected by filtration. The cake was washed with water twice (2 l water per wash) and dried in a vacuum oven at 50 C. to afford 4.17 kg (83% w/w) of compound V (95% yield), 1H NMR (500 MHz, (CD3)2SO) delta 3.10 (dd, 2H, J=8.5, 8.5 Hz), 3.50 (dd, 2H, J=8.5, 8.5 Hz), 3.73 (s, 3H), 6.50-7.20 (bs, 2H), 9.47 (s, 1H); 13C NMR (125 MHz, (CD3)2SO) delta 28.7, 37.8, 52.4, 100.0, 151.6, 154.7, 165.7; LCMS (EI) for C7H11N2O3S, (M+H)+ calcd. 203.0, measd. 203.0.
	With hydrogenchloride; In methanol; water; at 20℃;Inert atmosphere; Reflux; Large scale;	Urea (2.16 kg, 35.9 mol) was charged into a dry, jacketed reactor equipped with a stirrer, N2 line and thermocouple thermometer. 3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester (Compound IV, 3.0 kg) was charged followed by methanol (4.5 I). Cone. HCI (297 ml, 3.59 mol) was charged at 20-25 C and the mixture stirred at reflux for 4-6 hours. The reaction mixture was cooled to 0 C and the resulting solid was collected by filtration. The cake was washed with water twice (2 I water per wash) and dried in a vacuum oven at 50 C to afford 4.17 kg (83 % W) of compound V (95% yield), 1H NMR (500 MHz, (CD3)2SO) delta 3.10 (dd, 2 H, J = 8.5, 8.5 Hz), 3.50 (dd, 2 H, J = 8.5, 8.5 Hz), 3.73 (s, 3 H), 6.50-7.20 (bs, 2 H), 9.47 (s, 1 H); 13C NMR (125 MHz, (CD3)2SO) delta 28.7, 37.8, 52.4, 100.0, 151 .6, 154.7, 165.7; LCMS (El) for C7H11 N2O3S, (M+H)+ calcd. 203.0, measd. 203.0.

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CAS No.: 1196101-46-8

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CAS No.: 1196101-46-8

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[ 1196101-46-8 ] Synthesis Path-Downstream 1~1

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Physical hazards
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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