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[ CAS No. 68108-18-9 ] {[proInfo.proName]}

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Chemical Structure| 68108-18-9
Chemical Structure| 68108-18-9
Structure of 68108-18-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68108-18-9 ]

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Product Details of [ 68108-18-9 ]

CAS No. :68108-18-9 MDL No. :MFCD00273370
Formula : C4H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOGISYQVOGVIEU-VKHMYHEASA-N
M.W : 101.10 Pubchem ID :155084
Synonyms :
(4S)-4-Hydroxy-2-pyrrolidinone
Chemical Name :(S)-4-Hydroxypyrrolidine-2-one

Calculated chemistry of [ 68108-18-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 27.31
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.59
Log Po/w (XLOGP3) : -1.37
Log Po/w (WLOGP) : -1.51
Log Po/w (MLOGP) : -1.19
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : -0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.4
Solubility : 252.0 mg/ml ; 2.49 mol/l
Class : Highly soluble
Log S (Ali) : 0.83
Solubility : 691.0 mg/ml ; 6.83 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.05
Solubility : 90.7 mg/ml ; 0.897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 68108-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68108-18-9 ]

* 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 [ 68108-18-9 ]

[ 68108-18-9 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
100% With 1H-imidazole; In N,N-dimethyl-formamide; at 20℃; for 16h; Imidazole (93.73 g, 1 .26 mol) and tert-butyldimethylsilyl chloride (145.3 g, 0.96 mol) were added to a solution of (S)-4-hydroxy-2-pyrrolidone (92.8 g, 0.92 mol) in dimethylformaide (560 ml_). The mixture was then stirred at room temperature for 16 hours, after which time it was poured over ice and an aqueous solution of hydrochloric acid (0.2 M, 300 ml_) was added. The mixture was stirred at room temperature for 10 minutes, and then extracted with ethyl acetate (4 x 500 ml_). The combined organic extracts were washed with brine (1000 ml_), dried over sodium sulphate, filtered, and evaporated u n d er red u ced p ressu re to g ive (S )-4-(tert-butyl-dimethyl-silanyloxy)- pyrrolidin-2-one as a solid (200 g, 100%).
97.4% With 1H-imidazole; In N,N-dimethyl-formamide; at 20℃; for 6h; (17 g, 100 mmol) of (S) -4-hydroxy-2-oxopyrrolidine and 17 g (250 mmol) of imidazole were dissolved in 120 ml of DMF,A DMF solution of tert-butyldimethylchlorosilane (18.1 g of t-butyldimethylchlorosilane, 120 mmol) At room temperature for 6 hours,The reaction solution was poured into ice water, extracted three times with ethyl acetate, washed three times with saturated brine,Concentrated under reduced pressure, and recrystallized from diethyl ether to give 20.98 g of the compound represented by the formula III protected by t-butyldimethylsilane in a yield of 97.4%.
97.1% With 1H-imidazole; In N,N-dimethyl-formamide; at 20℃; for 6.5h; (S)-4-hydroxy-2-oxo-pyrrolidine 10.1 g (100 mmol), imidazole 13.6g (200mmol) was dissolved in 100ml DMF, followed by the dropwise addition of t-butyldimethylchlorosilane in DMF (Containing tert-butyldimethylchlorosilane 18.1 g, 120 mmol) at room temperature for 6.5 hours. The reaction solution was poured into ice water, Ethyl acetate was extracted three times, washed with saturated brine three times, concentrated under reduced pressure and recrystallized from diethyl ether to give 20.9 g of the compound represented by the formula III protected by t-butyldimethylsilane in a yield of 97.1%.
92% With 1H-imidazole; In N,N-dimethyl-formamide; at 0 - 20℃; for 12h; To a solution of ()-4-hydroxypyrrolidin-2-one (cas: 68108-18-9, 5.0 g, 49.5 mmol) in DMF (20 mL) at 0- 5 C was added /cvV-butyl chi orodi m ethyl si 1 an e (8.9 g, 1.2 equiv.) and imidazole (8.4 g, 2.5 equiv.). The reaction mixture was allowed to warm to ambient temperature and stirred for 12 hours. Water (50 mL) was then added and the reaction mixture was stirred for 10 minutes. The white precipitate that was formed was filtered and washed with water (15 mL) and then dried under high vacuum to afford 1-258 (9.8 g, 92% yield). MS (ESI, pos. ion) m/z: 2l6. l(M+l).
With 1H-imidazole; In N,N-dimethyl-formamide; at 20℃; 1.02 g of imidazole and 1.58 g of t-butyldimethylchlorosilane were added to a dimethylformamide (5 ml) solution of 1.01 g of (S)-4-hydroxy-2-pyrrolidone, and stirred overnight at room temperature. Water was added to the reaction liquid, and stirred with cooling with ice. The precipitated crystal was taken out through filtration and dried to obtain 2.07 g of the entitled compound as a colorless crystal.
With 1H-imidazole; In N,N-dimethyl-formamide; at 0 - 20℃; for 21h; (S)-4-Hydroxypyrrolidin-2-one (101 g) was dissolved in N,N-dimethylformamide (400 mL), imidazole (102 g) and t-butyldimethylchlorosilane (158 g) were added thereto at 0 C., and stirring was conducted at room temperature for 21 hours. The reaction liquid was added to water, and the precipitated white solid was collected by filtration and washed with water to give the title compound (210 g) as a white solid.1H-NMR (CDCl3) δ (ppm): 0.02 (6H, s), 0.81 (9H, s), 2.16-2.22 (1H, m), 2.42-2.50 (1H, m), 3.14-3.18 (1H, m), 3.49-3.54 (1H, m), 4.46-4.52 (1H, m), 5.76 (1H, br.s).ESI/MS (m/z): 216 (M+H)+.
With 1H-imidazole; In N,N-dimethyl-formamide; at 0 - 20℃; for 0.5h;Inert atmosphere; (S)-4-hydroxy-2-pyrrolidone S20 (500 mg, 4.95 mmol) was dissolved in DMF (50 mL), and tertbutyldimethyl silyl chloride (894.5 mg, 5.93 mmol, 1.2 equiv) and imidazole (673.4 mg, 9.89 mmol,2equiv) were added under the protection of nitrogen at 0 C and stirred for 30 minutes at roomtemperature. The mixture was poured into H2O, filtered, collected, and dried to obtain 4-tert-butyldimethylsiloxane -2-pyrrolidone S21 white crystals.

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  • (S)-4-methanesulfonyloxy-2-pyrrolidinone [ No CAS ]
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  • (S)-4-Trimethylsilanyloxy-pyrrolidin-2-one [ No CAS ]
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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