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[ CAS No. 24666-56-6 ] {[proInfo.proName]}

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Chemical Structure| 24666-56-6
Chemical Structure| 24666-56-6
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Product Details of [ 24666-56-6 ]

CAS No. :24666-56-6 MDL No. :MFCD11042437
Formula : C5H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YCPULGHBTPQLRH-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :134548
Synonyms :

Calculated chemistry of [ 24666-56-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.82
TPSA : 72.19 ?2

Pharmacokinetics

GI absorption : High
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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.83
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 61.8 mg/ml ; 0.375 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 73.3 mg/ml ; 0.445 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 55.9 mg/ml ; 0.34 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 24666-56-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24666-56-6 ]

* 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 [ 24666-56-6 ]

[ 24666-56-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 24666-56-6 ]
  • [ 133446-99-8 ]
  • 3-(5-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With triethylamine; In N,N-dimethyl-formamide; at 75℃; for 12h; To a solution of 3-aminopiperidine-2,6-dione (2.00 g, 12.2 mmol, HCl) and <strong>[133446-99-8]methyl 2-(bromomethyl)-4-nitro-benzoate</strong> (4.21 g, 15.4 mmol) in DMF (10.0 mL) was added TEA (3.07 g, 30.4 mmol). The reaction mixture was stirred at 75 C. for 12 hrs. On completion, the reaction mixture was diluted with water (200 mL), filtered. The filtered cake was collected. The reaction mixture was concentrated in vacuo. The residue was triturated EA:H2O=1:1 (50 mL) to give the title compound (1.7 g, 48% yield) as a blue solid. 1H NMR (400 MHz, DMSO-d6) delta 11.04 (s, 1H), 8.53 (d, J=1.2 Hz, 1H), 8.36 (dd, J=2.0, 8.4 Hz, 1H), 7.98 (d, J=8.4 Hz, 1H), 5.17 (dd, J=5.2, 13.2 Hz, 1H), 4.69-4.45 (m, 1H), 3.01-2.86 (m, 1H), 2.68-2.59 (m, 1H), 2.48-2.35 (m, 1H), 2.13-2.02 (m, 1H).
1.50 g With potassium carbonate; In N,N-dimethyl-formamide; at 25 - 45℃; for 6h; Preparation of <strong>[133446-99-8]methyl <strong>[133446-99-8]2-(bromomethyl)-4-nitrobenzoate</strong></strong> (23-1) (2.5 g, 9.12 mmol) and 3- aminopiperidine-2,6-dione (1-2) (1.74 g, 13.6 mmol) were added to DMF (12.5 ml) at 25C. Potassium carbonate (3.15 g, 22.8 mmol) was added to the reaction mixture at 25C and the temperature was raised to 42C. The reaction mixture was stirred for 6 hours at 42C and cooled to 20C to 25C. De-ionized water (12.5 ml) was added to the reaction mixture at 20C and stirred for 20 minutes. The solid obtained was filtered, washed with de-ionized water (2 x 25 ml) and dried under vacuum at 40C to 45C for 20 hours to obtain the title compound.Then the crude material was slurried with PE/EA(1/1) 20 mL to give 3-(5-nitro-1-oxoisoindolin-2-yl)piperidine- 2,6-dione (23-2) (1.50 g, 5.18 mmol, ) as gray-green solid. LC/MS (ES+): m/z 290 [M + H]+
  • 2
  • [ 24666-56-6 ]
  • [ 191732-76-0 ]
  • 3
  • [ 24666-56-6 ]
  • [ 6946-22-1 ]
  • [ 19171-19-8 ]
YieldReaction ConditionsOperation in experiment
94% Example 14; Preparation of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione; Example 14 was prepared similarly according to the procedure for Example 13 except that there was no acetic acid; the amount of triethylamine was reduced from 4.6 mol to 3.2 mol; and the refluxing time was increased from about 5 to 7 hours to about 47 hours. The amount of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione in the reaction mixture was found to be 94percent.
92% Example 15; Preparation of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione; Example 15 was prepared similarly according to the procedure for Example 13 except that there was no acetic acid and the 4.6 mol of triethylamine was replaced with 9.2 mole of imidazole. The amount of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione in the reaction mixture was found to be 92percent
85% Example 16; Preparation of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione; Example 16 was prepared similarly according to the procedure for Example 13 except that the 4.6 mol of triethylamine was replaced with 9.2 mole of imidazole. The amount of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione in the reaction mixture was found to be 85percent.
84% Example 13; Preparation of 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione; According to Scheme E A mixture of <strong>[6946-22-1]<strong>[6946-22-1]3-aminophthalic acid</strong> hydrochloride</strong> (200 g, 0.92 mol, from Prosynth Ltd., Suffolk, UK), 3-aminoglutarimide hydrochloride (159 g, 0.96 mol, from Evotec OAI, Hamburg, Germany), acetonitrile (2.0 L), and acetic acid (577 g, 9.6 mol, from Fisher Scientifc) was charged into a reaction vessel. After the mixture was stirred for 15 minutes, triethylamine (465.0 g, 4.6 mol, from Aldrich, Milwaukee, Wis.) was added dropwise over 30-35 minutes while the reaction temperature was maintained at 20-25° C. Next, the reaction mixture was stirred further for 10-15 minutes and then refluxed at about 85 to 87° C. for about 5 to 7 hours or until the in-process control, i.e., HPLC AP at 240 nm, indicates that <2percent of the <strong>[6946-22-1]3-aminophthalic acid</strong> remained in the reaction mixture. After the reaction mixture was cooled to about 20 to 25° C. over 1-2 hours, 1.0 L of water was charged over 15-30 minutes at about 20 to 25° C. The resulting mixture was stirred at about 15 to 20° C. for about 20 to 30 minutes to provide a yellow solid precipitate, which was filtered, washed with DI water (3.x.1.0 L) and acetonitrile (2.x.500 mL), and then dried at about 35 to 40° C in vacuo to a constant weight at 210.0 g (84 percent).
68.5% With acetic acid; triethylamine; In acetone; at 80 - 85℃; for 6h; Acetonitrile (100 mL), acetic acid (26.28 mL, 459.5 mmol),Triethylamine (31.85 mL, 229.8 mmol), <strong>[6946-22-1]<strong>[6946-22-1]3-aminophthalic acid</strong> hydrochloride</strong> (10 g, 46.0 mmol),Aminopiperidine-2,6-dione hydrochloride (7.68 g, 46.6 mmol)Added to the reaction flask, heated to 80 ~ 85 ° C reflux, the reaction was complete after 6h,The reaction solution was cooled to 20 ~ 25 ° C, purified water was slowly added, the crystallization was stirred for 2h, filtered, the filter cake was dried under reduced pressure at 60 ± 5 ° C for 8h to obtain 8.6g black solid, yield 68.5percent

  • 4
  • [ 652-12-0 ]
  • [ 24666-56-6 ]
  • 2-[(2,6-dioxo-3-piperidinyl)amino]carbonyI}-3,4,5,6-tetrafluorobenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% Triethylamine (0.65 mi, 4.54 mmol) was added to a suspension of 16 (0.37 g, 2.27 mmol) in dry tetrahydrofuran (40 ml) and the mixture was stirred at room temperature for 10 min. Tetrafluorophthalic anhydride (17) (0.50 g, 2.27 mmol) was added and stirring was continued at room temperature for 48 h. The reaction mixture was partitioned between ethyl acetate and water and the aqueous portion was acidified with 2N HCl and extracted with ethyl acetate (5 times). The combined extracts were worked up to give an oil which was dried well in vacuo and then triturated with diethyl ether until crystallization began. The solid was filtered off and further triturated with cold diethyl ether (5 times) to give the title compound 2 as a white powder (0.54 g, 62%), mp 254-258 0C. 1H NMR (400 MHz, DMSO-D6) δ ppm 14.00 (br, IH), 10.85 (s, IH, exch. with D2O), 9.08 (d, J=8.0 Hz, IH, exch. with D2O), 4.75-4.69 (m, IH), 2.79-2.69 (m, <n="15"/>IH), 2.58-2.48 (m, IH), 2.08-2.00 (m, IH)5 1.99-1.90 (m, IH). Found: C, 44.71; H, 2.43; N3 7.82. C13H8F4N2O5 requires C, 44.84; H, 2.32; N, 8.05%.
  • 5
  • [ 188187-03-3 ]
  • [ 24666-56-6 ]
  • [ 1198299-48-7 ]
  • 6
  • [ 73721-78-5 ]
  • [ 24666-56-6 ]
  • [ 1620018-94-1 ]
YieldReaction ConditionsOperation in experiment
35% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In water; N,N-dimethyl-formamide; at 20.0℃; for 24.0h;Inert atmosphere; Step 3. Synthesis of rac-2-Acetamido-N-(2,6-dioxopiperidin-3-yi)-6-nitrobenzamide [00302] The starting acid (3.10 g, 13.8 mmol) was mixed with hydroxybenzotriazole (HOBt, 2.12 g of the hydrate, 13.8 mmol) and l-ethyl-3-(3-dimethylaminopropyl)- carbodiimide hydrochloride (EDC, 2.54 g, 13.3 mmol), under a nitrogen atmosphere. N,N- dimethylformamide (DMF, 21.4 mL) was added and the mixture was stirred for 30 minutes at room temperature. rac-3-Aminopiperidine-2,6-dione hydrochloride (5.01 g, 30.4 mmol) was added, followed by Nu,Nu-diisopropylethylamine (DIEA, 9.63 mL, 55.3 mmol). The reaction mixture was stirred at 20C, while monitoring by HPLC. After 24 hours, the reaction mixture showed approximately 40% conversion to the desired product containing some remaining starting acid, but no amine. Then, the reaction mixture was slowly poured into 200 mL water with vigorous stirring. After 20 minutes, a white precipitate began to form. The mixture was placed in the refrigerator for 18 hours. Then, the precipitate was isolated by filtration. The filter cake was washed with 50 mL ether, and air dried to provide the title compound (1.60 g, 4.79 mmol, 35%) as a white powder. XH NMR (300 MHz, DMSO-d6) delta 1 1.16 (s, 1H), 9.40 (s, 1H), 9.34 (d, J = 8.0 Hz, 1H), 8.53 (d, J = 7.5 Hz, 1H), 7.89 (dd, J = 8.2, 0.98 Hz, 1H), 7.66 (t, J = 8.3 Hz, 1H), 4.79 (m, 1H), 2.85(m, 1H), 2.59 (m, 1H), 2.21 (m, 1H), 2.20 (s, 3H), 2.03 (m, 1H). MS (ESI-) calc. for [Ci4H14N406-H]" 333.3, found 333.2.
  • 7
  • [ 652-40-4 ]
  • [ 24666-56-6 ]
  • 2-(2,6-dioxopiperidin-3-yl)-4,7-difluoroisoindoline-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With potassium acetate; acetic acid; at 120℃; for 16h; 3,6-Difluorophthalic anhydride (77.3 mg, 0.40 mmol, 1.0 eq.), potassium acetate (120.8 mg, 1.24 mmol, 3.1 eq.), and 3-aminopiperidine-2,6-dione hydrochloride (80.4 mg, 0.48 mmol, 1.2 eq.) were dissolved in glacial acetic acid (1.2 mL, 0.33 M), and then the mixture was heated to 120 C. After 16 hours, the reaction was cooled to room temperature and the excess acetic acid was removed by rotary evaporation. The residue was dissolved in EtOAc and water (20 mL each), and the aqueous layer was extracted 4 times with EtOAc (15 mL). The combined organic layers were washed with water and then brine, dried over magnesium sulfate, filtered, and concentrated under reduced pressure to provide the desired product as a tan solid (94.0 mg, 80% yield). NMR: (500 MHz, DMSO-i) delta 11.14 (s, 1H), 7.79 (t, J= 5.7 Hz, 2H), 5.15 (dd, J = 12.9, 5.4 Hz, 1H), 2.88 (ddd, J = 17.1, 13.8, 5.5 Hz, 1H), 2.60 (d, J = 17.3 Hz, 1H), 2.55 - 2.45 (m, 1H), 2.05 (m, 1H).MS: 295.17 (M+H)+.
  • 8
  • [ 120550-35-8 ]
  • [ 24666-56-6 ]
  • N-(2,6-dioxopiperidin-3-yl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide [ No CAS ]
  • 9
  • [ 165111-46-6 ]
  • [ 24666-56-6 ]
  • [ 1010100-27-2 ]
YieldReaction ConditionsOperation in experiment
22% [0132] To a solution of 3 -amino-2, 6-piperidinedi one HC1 (648 mg, 3.94 mmol) in DMF (20 mL) at RT was added TEA (1.21 mL, 8.67 mmol) and stirred for 10 min. The mixture was cooled to 0 C then a solution of <strong>[165111-46-6]methyl 2-(bromomethyl)-4-cyanobenzoate</strong> (1.00 g, 3.94 mmol) in DMF was added dropwise. After 10 min, the reaction was warmed to RT and stirred for 2 days then concentrated. The residue was purified by silica gel chromatography eluting with hexanes/EA (1 : 1) to hexanes (100%) to give 2-(2,6-dioxo-3-piperidyl)-l-oxo-5- isoindolinecarbonitrile (230 mg, 22% yield) as a solid. LCMS (ESI) m/z 270 [M+H] +.
  • 10
  • [ 652-12-0 ]
  • [ 24666-56-6 ]
  • 2-(2,6-dioxopiperidin-3-yl)-4,5,6,7-tetrafluoroisoindoline-1,3-dione, [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With sodium acetate; acetic acid; for 3h;Reflux; To a round bottom flask was added tetrafluorophthalic anhydride (1.65 g, 7.5 mmol) and 3-aminopiperidine-2,6-dione hydrochloride (0.82 g, 5.0 mmol). A solution of sodium acetate (0.5 g, 6.0 mmol) in glacial acetic acid (20 mL) was added and the colorless solution was refluxed for 3 h. After cooling, the purple suspension was filtered, and H2O (50 mL) was added to the filtrate. The colorless solid formed was collected, washed with H2O (3×5 mL) and petroleum ether (3×5 mL) and it was further dried in vacuo to give the title product as a colorless solid. Yield (1.13g, 68%); mp 238-240 C; 1H NMR (500 MHz, DMSO-d6) δ 2.01-2.11 (m, 1H), 2.41-2.65 (m, 2H), 2.82-2.93 (m, 1H), 5.18 (dd, J=5.4, 13.0Hz, 1H), 11.15 (br s, 1H); 13C NMR (126 MHz, DMSO-d6) δ 21.78, 30.95, 49.69, 113.52 (d, 3J (C,F)=8.3 Hz), 142.72 (m, 1J (C,F)=266Hz), 145.14 (m, 1J (C,F)=264Hz); 161.98, 169.31, 172.68; LC-MS (ESI) 99% purity, m/z [M+NH4]+ calcd for C13H6F4N2O4, 348.06; found, 348.1; HRMS m/z [M - H]- calcd for C13H6F4N2O4, 329.0191; found, 329.0201.
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