3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one
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3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one
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CAS No:
766-36-9
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Formula:
C7H11NO
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Chemical Name:
3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one
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Synonyms:
2H-Pyrrol-2-one,3-ethyl-1,5-dihydro-4-methyl-;3-Pyrrolin-2-one,3-ethyl-4-methyl-;3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one;3-Ethyl-4-methyl-3-pyrrolin-2-one;3-Ethyl-4-methyl-2-oxo-3-pyrroline;3-Ethyl-4-methyl-1,5-dihydropyrrol-2-one;3-Ethyl-4-methylpyrrolin-2-one;3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one;3-Ethyl-1,2-dihydro-4-methyl-5H-pyrrol-2-one
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CAS No:
3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one Basic Attributes
125.17
125.17
616-364-4
DTXSID70357558
2933990090
Characteristics
29.1
0.4
White or pale yellow crystal powder
1.0±0.1 g/cm3
100-101 °C
279°C at 760 mmHg
156.6±7.6 °C
1.467
Slightly soluble in water.
Safety Information
3
S22-S24/25
Xi
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Danger|H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one Use and Manufacturing
Add 12kg of toluene to the 50L glass reactor.5.0 kg of compound A, 7.06 kg of compound B; start stirring and heating, The temperature was raised to 120-130 ° C for refluxing for 2 hours; the sample was sent to HPLC for control;At the end of the reaction, cool down to 20-25 ° C, Filtration; the filter cake was vacuum dried to obtain 9.25 kg of solid intermediate 1, The HPLC purity was >99percent and the molar yield was 85percent.The filtrate is directly applied to the next batch of addition I reaction.Repeat the above operation, 10.33 kg of Intermediate 1 was obtained with HPLC purity >99percent and molar yield of 97percent.Compound A is added in a reaction vessel at a mass ratio of 1:6:3-Ethyl-4-methyl-2-pyrrolinone and n-heptane, The mixture was heated to 70°C to dissolve all the solids, and the temperature was controlled at 90-100°C. Compound B: phenylethyl isocyanate was slowly added dropwise with a molar ratio of Compound B to Compound A of 1.5:1, at which temperature the reaction 7 hour, In the HPLC system, the content of compound A was less than 5.0percent. The heating was stopped, and the temperature was lowered to 15° C. with stirring. The second step:Methyl tert-butyl ether and n-heptane were added dropwise to the mixture, and the mixture was stirred at this temperature for 5 hours. The mixture was filtered and the filter cake was mixed with n-heptane:methyl tert-butyl ether ( The mass ratio of 1:1) was washed twice. Each time the amount of compound A was 1 times the mass, and the compound C was dried under vacuum at 45°C.The yield was 90.0percent or more, and the HPLC purity of compound C was greater than 99.5percent.Example 2Preparation of 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl ] benzene sulfonamide (IV)3-Ethyl-4-methyl-2, 5-dihydro-lH- pyrrole-2-one (II) (1.0 Kg) and beta-phenylethyl isocyanate (1.488 Kg) were mixed in anhydrous toluene (4.0 L) and refluxed for 4 hrs. The toluene was distilled off and hexane (8.0 L) was added to the reaction mixture at 5O0C. The product precipitated is cooled to 0 to 5 C to obtain the solid compound viz. 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene (2.17 Kg). It was filtered washed with 2.0 L of hexane.To a cooled (15 to 25 C) solution of chlorosulfonic acid (2.8 L), 4-[2-(3-Ethyl-4- methyl-2-carbonyl pyrrolidine amido) ethyl] benzene (2.0 Kg) was added in small portions over a period of 2 to 3 hrs. Further it was stirred for 30 min at this temperature and then temperature was gradually raised to 30 to 350C. The reaction mass is stirred further for 2 hrs. The reaction mixture was then quenched into ice- water and stirred for 1 hr and filtered to obtain the product 4-[2-(3-Ethyl-4-methyl-2- carbonyl pyrrolidine amido) ethyl] benzene sulfonyl chloride (2.0 kg). To a cooled (15 to 200C) solution of diluted ammonia (1.4 L) 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonyl chloride was added in small portion over 1 to 2 hrs. The reaction mixture was then heated to 7O0C for 2 hrs when ammonolysis is complete. The product converted is then stirred for 1 hr at R.T. and filtered and dried at 90. to 100 C to obtain crude 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonamide (2.2 Kg) having HPLC purity in the range of 82 to 88percent. The crude compound 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonamide (2.2 Kg) is then purified from mixture of organic solvents chosen from Methanol, Acetone toluene.
Computed Properties
Molecular Weight:125.17
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:125.084063974
Monoisotopic Mass:125.084063974
Topological Polar Surface Area:29.1
Heavy Atom Count:9
Complexity:170
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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