[ CAS No. 2142-06-5 ] 1-Benzylpyrrolidine-2,5-dione

Cat. No.: A355672

2D 3D

Structure of 2142-06-5 * Storage: Sealed in dry,Room Temperature

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Quality Control of [ 2142-06-5 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 2142-06-5 ]

Product Details of [ 2142-06-5 ]

CAS No. :	2142-06-5	MDL No. :	MFCD00516834
Formula :	C₁₁H₁₁NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IONNJVQITCVNHK-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	95241
Synonyms :

Calculated chemistry of [ 2142-06-5 ] Expand+

Safety of [ 2142-06-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2142-06-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 2142-06-5 ]

[ 2142-06-5 ] Synthesis Path-Downstream 1~21

1
[ 123-56-8 ]
[ 100-44-7 ]
[ 2142-06-5 ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium carbonate; In neat (no solvent); at 60 - 65℃; for 0.0666667h;Microwave irradiation; Green chemistry;	General procedure: A mixture of phthalimide (4.8 mmol, 0.70 g), alkyl halide(6.0 mmol), 4a or 4b (0.3 mmol, 3 mol%) and potassiumcarbonate (18.8 mmol, 2.6 g) was heated in a commercialmicrowave oven in an open Erlenmeyer flask at 60 8C-65 8Cfor the required time (as shown in Table 3) according to a50:10-s heating: cooling cycle, each at an 80% power level.The completion of the reaction was monitored using TLC.After cooling to r.t., the reaction mixture was extracted withmethylene chloride (2 25 mL). Then the extracts weredried over anhydrous Na2SO4, filtered, and the solvent wasevaporated to dryness to give the crude product. Solids werepurified through recrystallization in absolute EtOH, and liquids were purified over a silica gel column using hexane:EtOAc (96:4) as the eluent. The successful formation of theproducts was confirmed by 1H NMR, 13C NMR and FT-IRspectra.

Reference： [1]Comptes Rendus Chimie,2015,vol. 18,p. 945 - 953
[2]Synthesis,2004,p. 208 - 212
[3]Journal of Chemical Research,2004,p. 276 - 278
[4]Journal of Heterocyclic Chemistry,2008,vol. 45,p. 1371 - 1375
[5]Tetrahedron Letters,2006,vol. 47,p. 2013 - 2015
[6]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1894,vol. <5> 3 I,p. 598
[7]Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti,1894,vol. <5> 3 I,p. 598
[8]Letters in Organic Chemistry,2009,vol. 6,p. 529 - 534

2
[ 54553-14-9 ]
[ 71-43-2 ]
[ 2142-06-5 ]

Reference： [1]Helvetica Chimica Acta,1925,vol. 8,p. 568,570

3
[ 2142-06-5 ]
[ 64984-60-7 ]

Reference： [1]Journal of the Chemical Society,1889,vol. 55,p. 631

4
[ 2142-06-5 ]
[ 80301-56-0 ]

Reference： [1]Journal of the Chemical Society,1926,p. 2458

5
[ 2142-06-5 ]
[ 875236-20-7 ]

Reference： [1]Journal of the Chemical Society,1950,p. 659,661

6
[ 2142-06-5 ]
[ 210106-84-6 ]

Reference： [1]Journal of the Chemical Society,1889,vol. 55,p. 631

7
[ 1466-67-7 ]
[ 543-20-4 ]
[ 2142-06-5 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1959,vol. <4> 7,p. 28,30, 35

8
[ 110-15-6 ]
[ 100-46-9 ]
[ 2142-06-5 ]

Yield	Reaction Conditions	Operation in experiment
84%	In water; at 100℃; for 2h;Green chemistry;	General procedure: A solution of succinic acid (10 mmol) and primary amine (10 mmol) were dissolved in water (5.0 mL) in a flask, stirred, and maintained at boiling for the appropriate time. The reaction progress was monitored by TLC (1:1 n-hexane/acetone). After the reaction mixture was cooled to room temperature, the product was filtered and washed with water. It was recrystallized from methanol. The resulting product was identified using FT-IR, NMR spectroscopy, and GC-MS. Compounds of 1a, 1c, 1f, and 1j were reported in literature and fully characterized by spectral analysis.[23-26]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 14256 - 14260
[2]Synthetic Communications,2017,vol. 47,p. 217 - 223
[3]Journal of Chemical Research - Part S,1999,p. 420 - 421
[4]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1958,vol. 78,p. 690
Chem.Abstr.,1958,p. 18304

9
[ 5291-77-0 ]
[ 2142-06-5 ]
[ 2399-66-8 ]

Reference： [1]Chemical and pharmaceutical bulletin,1986,vol. 34,p. 975 - 979

10
[ 67-56-1 ]
[ 2142-06-5 ]
[ 41194-03-0 ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 387 - 391
Angew. Chem.,2015,vol. 128,p. 395 - 399,5
[2]Chemical Science,2017,vol. 8,p. 5536 - 5546
[3]Journal of Organic Chemistry,1984,vol. 49,p. 1149 - 1151
[4]Tetrahedron,1988,vol. 44,p. 3805 - 3818

11
[ 2142-06-5 ]
[ 64-17-5 ]
[ 82259-07-2 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 1149 - 1151
[2]Tetrahedron,1991,vol. 47,p. 1311 - 1328
[3]Journal of the Chemical Society. Perkin transactions I,1992,p. 895 - 898
[4]Recueil des Travaux Chimiques des Pays-Bas,1986,vol. 105,p. 299 - 306
[5]Journal of Molecular Catalysis B: Enzymatic,2011,vol. 68,p. 211 - 215

12
[ 2142-06-5 ]
[ 27607-77-8 ]
[ 99885-52-6 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 495 - 503

13
[ 2142-06-5 ]
[ 36678-63-4 ]
[ 75648-87-2 ]
[ 127654-95-9 ]

Reference： [1]Journal of the American Chemical Society,1980,vol. 102,p. 7154 - 7156

14
[ 2142-06-5 ]
phenylmagnesium bromide [ No CAS ]
[ 7510-08-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 895 - 898

15
[ 2142-06-5 ]
[ 41194-02-9 ]

Yield	Reaction Conditions	Operation in experiment
57%	With sodium tetrahydroborate; In methanol; dichloromethane; at 0℃; for 2h;	To a 0 C solution of <strong>[2142-06-5]N-benzylsuccinimide</strong> 3 (3 g, 16 mmol) in CH2Cl2-MeOH (80 mL, 1 : 3), NaBH4 (1.5 g, 40 mmol) was added portionwise over a period of 2 h with stirring. Then water (50 mL) was added and the volatiles were removed in vacuo. The precipitate formed was collected by filtration, washed with water and air-dried. The filtrate was extracted with dichloromethane, dried with MgSO4, and the solvent was removed in vacuo to give the addition crop of the target product. The products were combined and recrystallized from benzene. White powder, m.p.110-111 C (cf. Ref. 26: m.p. 105-106 C), yield 1.73 g (57%). 1H NMR (CDCl3), delta: 1.84-1.97 (m, 1 H, C(O)CH2CHaHb); 2.16-2.39 (m, 2 H, C(O)CH2); 2.50-2.70 (m, 1 H,C(O)CH2CHaHb); 4.27 (d, 1 H, OH, J = 7.8 Hz); 4.17 (d, 1 H, NCHaHbPh, J = 14.8 Hz); 4.85 (d, 1 H, NCHaHbPh, J = 14.8 Hz); 5.03-5.12 (m, 1 H, CH); 7.22-7.38 (m, 5 H, Ph). 13C NMR (CDCl3), delta: 28.10, 29.00, 43.42, 82.47, 127.67, 128.35, 128.76, 136.55, 174.98.
50%	With sodium tetrahydroborate; In tetrahydrofuran; ethanol; at 0℃; for 3h;	N-benzylsuccinamidal: Powered sodium borohydride (0.5 g, 10.75 mmol) was added portionwise to a stirred solution of <strong>[2142-06-5]N-benzylsuccinimide</strong> (1.0 g, 5 mmol) in 1:1 tetrahydrofuran-ethanol (15 mL) at 0 C. After 3 h, the reaction was quenched by the addition of 10% aqueous hydrochloric acid (2.5 mL) and the mixture was diluted with water, extracted with ethyl acetate, and dried with Na2SO4 and concentrated. A solid was obtained which had m.p. 104-106 C after crystallization from ethyl acetate (0.65 g, 50%). 1H NMR (300 MHz, CDCl3) ppm 1.74-2.72 (m, 4 H), 4.15 (d, J = 15.1 Hz, 1 H), 4.84 (d, J = 15.1 Hz, 1 H), 5.07 (dd, J = 2.1 Hz, 4.2 Hz, 1 H), 7.30 (s, 5 H). Anal. Calcd for C11H13NO2: C 69.09 H 6.85 N 7.32; found: C 69.12, H 6.78, N 7.17. IR (KBr, cm-1) 3355, 1685 (C=O).

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 1013 - 1021
[2]Tetrahedron,1991,vol. 47,p. 1311 - 1328
[3]Advanced Synthesis and Catalysis,2016,vol. 358,p. 1241 - 1250
[4]Chemistry of Heterocyclic Compounds,2011,vol. 46,p. 1215 - 1223
[5]Canadian Journal of Chemistry,1990,vol. 68,p. 791 - 794
[6]Russian Chemical Bulletin,2015,vol. 64,p. 859 - 863
Izv. Akad. Nauk, Ser. Khim.,2015,p. 859 - 863,5
[7]Tetrahedron Letters,2017,vol. 58,p. 1952 - 1956
[8]Recueil des Travaux Chimiques des Pays-Bas,1983,vol. 102,p. 405 - 409
[9]Journal of Organic Chemistry,1994,vol. 59,p. 6480 - 6483
[10]Tetrahedron,1999,vol. 55,p. 3495 - 3514
[11]Advanced Synthesis and Catalysis,2014,vol. 356,p. 2627 - 2642

16
[ 64984-60-7 ]
[ 2142-06-5 ]

Yield	Reaction Conditions	Operation in experiment
95%	With ammonium peroxodisulfate; In 1,4-dioxane; dimethyl sulfoxide; at 100℃; for 7h;	General procedure: A solution of amine (1 equiv) and anhydride (1.1 equiv) in 1,4-dioxane was stirred at room temperature (or 100 C if necessary) in a two neck round bottom flask equipped with a water condenser. As soon as all the amine converts to the corresponding amic acid (monitored by TLC), ammonium persulfate [(NH4)2S2O8] (2 equiv) and DMSO (2 equiv) were added and the reaction mixture was heated to 100 C. Heating was continued at the same temperature until completion (3-10 h) of the reaction. After completion, the reaction mixture was filtered through a cotton plug and dioxane was removed under vacuo. The residue was dissolved in ethyl acetate and washed with dilute HCl, saturated aqueous NaHCO3 and brine. The organic layer was dried over anhydrous Na2SO4 and evaporated under vacuo to furnish the corresponding imides in good to excellent yields with more than 98% purity (GC, NMR).
92%	With sodium acetate; acetic anhydride; for 2h;Reflux;	To N-benzylsuccinic acid monoamide, calcined sodium acetate (1.02 g, 12.15 mmol) and acetic anhydride (50 mL) were added and the mixture was refluxed for 2 h. Removal of the solvent in vacuo and recrystallization of the residue from diethyl ether afforded N-benzylsuccinimide (3), white crystals, m.p. 96-98 C (cf. Ref. 26: m.p. 102-103 C), yield 8.7 g (92%). 1H NMR (CDCl3), delta: 2.68 (s, 4 H, 2 CH2); 4.65 (s, 2 H, PhCH2); 7.28-7.39 (m, 5 H, Ph).
	With sodium acetate; acetic anhydride; for 2h;Reflux;	General procedure: The synthesis of maleimides 1-47 was performed by mixing an equimolar amount of the appropriate maleic anhydrides 68-72 in 5 mL of CHCl3 and anilines 73, 78-90, amines 91-94 or phenylalkylamines 74-77 (5 mmol) dissolved in 1 mL of CHCl3 and stirred during 1 h. The solid (maleamic acid) which precipitated out of the reaction mixture was filtered off. The whole amount of maleamic acid was dissolved in 5 mL of acetic anhydride and 100 mg of sodium acetate was added. The mixture was heated for 2 h under reflux. The reaction was cooled and quenched with water; then, the aqueous solution was extracted with Et2O, dried with Na2SO4, filtered, and the solvent was evaporated. The product was purified by silica gel column chromatography using a mixture of hexane and ethyl acetate (9:1) as eluent. Compounds 1-10, 16-26, 31-34, 36, 38-42 and 43-47 were previously reported.[3], [8], [21], [22], [23], [24], [25], [26], [27] and [28]

With sodium acetate; acetic anhydride; for 0.5h;

General procedure: In a 100 mL three-necked flask provided with a stirrer, a reflux condenser, and adropping funnel were placed 2.0 g (20 mmol) of succinic anhydride and 25 mL of diethylether. The succinic anhydride dissolved upon stirring, at which point a solution of 1equiv. (20 mmol) of the corresponding amine in 5 mL of diethyl ether was run throughthe dropping funnel. The resulting thick suspension was stirred at room temperature for 1h and was then cooled in an ice bath. The N-substituted succinamic acid was recoveredby filtration and dried. The residue was then added to a flask containing a solution ofanhydrous sodium acetate (0.65 g, 8 mmol) in acetic anhydride (6.7 mL) and stirred overa steam bath for 30 min. The reaction mixture was then cooled to room temperature in acold water bath and was then poured into 100 mL of an ice-water mixture. Theprecipitated product was recovered by filtration, washed three times with 30 mL portionsof ice-cold water, and dried. The crude N-substituted succinimide was recrystallized fromethanol/water to afford the desired product.

Reference： [1]Beilstein Journal of Organic Chemistry,2015,vol. 11,p. 1008 - 1016
[2]Journal of Organic Chemistry,1997,vol. 62,p. 2652 - 2654
[3]Russian Chemical Bulletin,2015,vol. 64,p. 859 - 863
Izv. Akad. Nauk, Ser. Khim.,2015,p. 859 - 863,5
[4]Chemistry of Heterocyclic Compounds,2011,vol. 46,p. 1215 - 1223
[5]Tetrahedron Letters,1986,vol. 27,p. 919 - 922
[6]Journal of Organic Chemistry,1997,vol. 62,p. 2652 - 2654
[7]Il Farmaco,2002,vol. 57,p. 421 - 426
[8]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 2823 - 2834
[9]Organic Preparations and Procedures International,2013,vol. 45,p. 314 - 320
[10]Tetrahedron Letters,2014,vol. 55,p. 2523 - 2526

17
[ 66310-10-9 ]
[ 37912-62-2 ]
[ 2142-06-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 849 - 851

18
[ 115364-00-6 ]
[ 2142-06-5 ]
9b-Hydroxy-1,2,5,9b-tetrahydro-pyrrolo[2,1-a]isoindol-3-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 6503 - 6504

19
[ 3277-89-2 ]
[ 2142-06-5 ]
[ 159757-34-3 ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 7115 - 7118

20
[ 2142-06-5 ]
[ 1462-75-5 ]
[ 159757-35-4 ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 7115 - 7118

21
[ 108-30-5 ]
[ 100-46-9 ]
[ 2142-06-5 ]
[ 64984-60-7 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 133 - 139

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Technical Information

• Acyl Group Substitution • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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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
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.73
TPSA :	37.38 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.39

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Log S (ESOL) :	-1.6
Solubility :	4.74 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	18.9 mg/ml ; 0.0999 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.178 mg/ml ; 0.00094 mol/l
Class :	Soluble

[ CAS No. 2142-06-5 ] 1-Benzylpyrrolidine-2,5-dione

Quality Control of [ 2142-06-5 ]

Related Doc. of [ 2142-06-5 ]

Product Details of [ 2142-06-5 ]

Calculated chemistry of [ 2142-06-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2142-06-5 ]

Application In Synthesis of [ 2142-06-5 ]

[ 2142-06-5 ] Synthesis Path-Downstream 1~21

Technical Information