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CAS No. : | 548762-66-9 | MDL No. : | MFCD08686667 |
Formula : | C11H22N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PGZCVLUQTJRRAA-BDAKNGLRSA-N |
M.W : | 214.30 | Pubchem ID : | 11745988 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.12 |
TPSA : | 41.57 Ų |
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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 2.92 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.69 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.8 |
Solubility : | 3.38 mg/ml ; 0.0158 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.79 |
Solubility : | 3.44 mg/ml ; 0.0161 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.6 |
Solubility : | 5.42 mg/ml ; 0.0253 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 20 Trans-2,5-Dimethyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]piperazine dihydrochloride Using 0.34 g of <strong>[548762-66-9]trans-1-(tert-butoxycarbonyl)-2,5-dimethylpiperazine</strong> and 0.64 g of 5-chlorosulfonyl-4-methylisoquinoline, the procedure of Example 1 was otherwise repeated to provide 0.43 g of the objective compound (white crystals). m.p. 260-271 C. (decomp.) Elemental analysis (for C16 H21 N3 O2 S.2HCl) Calcd. (%): C, 48.98; H, 5.91; N, 10.71 Found (%): C, 48.79; H, 6.03; N, 10.57 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With formic acid;palladium on carbon; In methanol; at 20℃;Inert atmosphere; Cooling with ice; | a-3-1-4) Preparation of (2S,5R)-tert-butyl 2,5-dim ethylpiperazine-1-carboxylate (2S,5R)-tert-butyl 4-benzyl-2,5-dimethylpiperazine-1-carboxylate (3.11 g, 10.2 mmol) was dissolved in methanol (19 mL), added palladium carbon (156 mg) under an argon atmosphere, and added formic acid (2.4 g, 51.1 mmol) under ice-cold conditions. The solution was reverted to room temperature, and stirred overnight. Then, the reaction solution was filtered through a pad of celite, and the filtrate was concentrated in vacuo. The obtained residue was added water and hexane, and extracted. An aqueous solution of sodium hydroxide was added to the aqueous layer, extracted with 2-methyltetrahydrofuran, dried over anhydrous sodium sulfate, concentrated in vacuo, and the title compound (2.21 g (yield >100%)) was obtained as a colorless oil. 1H-NMR (CDCl3) delta: 1.16 (3H, d, J=6.6 Hz), 1.21 (3H, d, J=6.6 Hz), 1.46 (9H, s), 2.48 (1H, d, J=12.8 Hz), 3.09-3.16 (1H, m), 3.18-3.24 (2H, m), 3.54 (1H, d, J=13.4 Hz), 4.15-4.30 (1H, m), 5.68 (1H, brs). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In dimethyl sulfoxide; | (a) (2S,5R)-4-(5-Methoxycarbonyl-pyridin-2-yl)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester A mixture of 6-fluoronicotinic acid methyl ester (200 mg, 1.29 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> was heated at 120 C. in DMSO (2.0 mL) with potassium carbonate (178 mg, 1.29 mmol) for 2 h. The reaction mixture was partitioned between ethyl acetate (20.0 mL) and water (5.0 mL). The organic layer was washed with water (2*5.0 mL), dried over sodium sulfate, filtered and concentrated to give the title intermediate as a yellowish oil. | |
With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 2h;Inert atmosphere; | (a) (2S,5R)-4-(5-Methoxycarbonyl-pyridin-2-yl)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester A mixture of 6-fluoronicotinic acid methyl ester (200 mg, 1.29 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> was heated at 120 C in DMSO (2.0 mL) with potassium carbonate (178 mg, 1.29 mmol) for 2 h. The reaction mixture was partitioned between ethyl acetate (20.0 mL) and water (5.0 mL). The organic layer was washed with water (2 x 5.0 mL), dried over sodium sulfate, filtered and concentrated to give the title intermediate as a yellowish oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With hydrogenchloride; N-ethyl-N,N-diisopropylamine; In cyclopentyl methyl ether; dimethyl sulfoxide; | (b) (2S,5R)-4-[5-(4-Bromo-3-trifluoromethoxy-phenylcarbamoyl)-pyridin-2-yl]-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester The product of the previous step (3.86 g, 10.2 mmol) <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (2.62 g, 12.2 mmol) and N,N-diisopropylethylamine (5.32 mL, 30.5) was dissolved in DMSO (12 mL). The reaction mixture heated at 120 C. for 3 h, diluted with EtOAc (100 mL), washed with water, and saturated NH4Cl, water, and brine. The reaction mixture was evaporated to about 40% volume and 3 M HCl in cyclopentyl methyl ether (4.24 mL, 12.7 mmol) was added slowly. Seeds from a previous run at smaller scale were added and the reaction mixture was stirred for 2 days and filtered to provide the HCl salt of the title intermediate (5.15 g, 83% yield). HPLC method C: Retention time=21.1 min |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | In dimethyl sulfoxide; N-ethyl-N,N-diisopropylamine; | The solid from the previous step was dissolved in a mixture of N,N-diisopropylethylamine (0.7 mL, 4 mmol) and DMSO (0.7 mL, 10 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (590 mg, 2.7 mmol) was added and the reaction mixture heated at 120 C. overnight, concentrated by rotary evaporation, dissolved in a small amount of DCM and purified by silica gel chromatography (0-40% ethyl acetate:hexanes) to produce the title intermediate (613 mg, 57% yield) as a white solid. (m/z): [M+H]+ calcd for C24H27F4N4O4 591.12 found 591.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate; In dimethyl sulfoxide; at 100℃; | (a) (2S,5R)-2,5-Dimethyl-4-(5-nitro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester A mixture of 2-chloro-5-nitropyridine (1.0 g, 6.3 mmol), <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (1.4 g, 6.3 mmol), and potassium carbonate (1.7 g, 13 mmol) was stirred in DMSO (5.0 mL, 70 mmol) at 100 C. overnight. The reaction mixture was filtered thru a silica gel pad, which was washed with EtOAc (200 mL). The filtrate was washed with water (2*10 mL), concentrated, and purified by silica gel chromatography (eluted with ethyl acetate/hexane=0 to 80%) to give the title intermediate (1.724 g, 81% yield) as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃; | The solid from the previous step was dissolved in a mixture of N,N-diisopropylethylamine (0.7 mL, 4 mmol) and DMSO (0.7 mL, 10 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (590 mg, 2.7 mmol) was added and the reaction mixture heated at 120 C. overnight, concentrated by rotary evaporation, dissolved in a small amount of DCM and purified by silica gel chromatography (0-40% ethyl acetate:hexanes) to produce the title intermediate (613 mg, 57% yield) as a white solid. (m/z): [M+H]+ calcd for C24H27F4N4O4 591.12. found 591.4. |
57% | With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃;Inert atmosphere; | The solid from the previous step was dissolved in a mixture of N,N-diisopropylethylamine (0.7 mL, 4 mmol) and DMSO (0.7 mL, 10 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (590 mg, 2.7 mmol) was added and the reaction mixture heated at 120 C overnight, concentrated by rotary evaporation, dissolved in a small amount of DCM and purified by silica gel chromatography (0-40% ethyl acetate:hexanes) to produce the title intermediate (613 mg, 57 % yield) as a white solid. (m/z): [M+H]+ calcd for C24H27F4N4O4 591.12 found 591.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃; | Half of the solid from the previous step was treated with N,N-diisopropylethylamine (0.5 mL, 3 mmol), DMSO (0.5 mL, 7 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (273 mg, 1.27 mmol) and the reaction mixture was heated at 120 C. overnight, concentrated by rotary evaporation, dissolved in a small amount of DCM and purified by silica gel chromatography (0-50% ethyl acetate:hexanes) to produce the title intermediate (288 mg, 29% yield) as a yellow solid. (m/z): [M+H]+ calcd for C24H27F4N4O4 591.09; 593.09. found 593.2. |
29% | With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃;Inert atmosphere; | Half of the solid from the previous step was treated with N,N-diisopropylethylamine (0.5 mL, 3 mmol), DMSO (0.5 mL, 7 mmol) and <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (273 mg, 1.27 mmol) and the reaction mixture was heated at 120 C overnight, concentrated by rotary evaporation, dissolved in a small amount of DCM and purified by silica gel chromatography (0-50% ethyl acetate:hexanes) to produce the title intermediate (288 mg, 29 % yield) as a yellow solid. (m/z): [M+H]+ calcd for C24H27F4N4O4 591.09, 593.09 found 593.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃; for 3h; | (b) (2S,5R)-4-[5-(4-Bromo-3-trifluoromethoxy-phenylcarbamoyl)-pyridin-2-yl]-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester The product of the previous step (3.86 g, 10.2 mmol) <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (2.62 g, 12.2 mmol) and N,N-diisopropylethylamine (5.32 mL, 30.5) was dissolved in DMSO (12 mL). The reaction mixture heated at 120 C. for 3 h, diluted with EtOAc (100 mL), washed with water, and saturated NH4Cl, water, and brine. The reaction mixture was evaporated to about 40% volume and 3 M HCl in cyclopentyl methyl ether (4.24 mL, 12.7 mmol) was added slowly. Seeds from a previous run at smaller scale were added and the reaction mixture was stirred for 2 days and filtered to provide the HCl salt of the title intermediate (5.15 g, 83% yield). Analytical HPLC: Retention time=21.1 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72.4% | With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 120h; | To a stirring suspension of 1-fluoro-4-nitrobenzene (0.60 g, 4.24 mmol) and potassium carbonate (2.34 g, 16.97 mmol) in anhydrous DMF (5 mL) was added (2S,5R)-tert- butyl 2,5-dimethylpiperazine-1-carboxylate (1 g, 4.67mmol) and the mixture heated at 90 C for 120 h. After cooling the mixture was partitioned between brine/water (1:1, 50 mL) and ethyl acetate (25 mL) . The aqueous layer was separated and extracted with ethyl acetate (3 x 25 mL) . The combined ethyl acetate fractions were washedwith brine/water (1:1, 4 x 12.5 mL), dried (anhydrous sodium sulfate), filtered and reduced in vacuo. The resulting residue was purified by silica gel chromatography (gradient 0-50% Ethyl Acetate in Cyclohexane) to afford the title compound (1.03 g, 72.4%) . ?H NMR (400 MHz, CDC13) : 3 8.12 (d, 2H), 6.77 (d,2H), 4.24-4.58 (m, 1H), 4.03-4.16 (m, 1H), 3.73-3.93 (m,1H), 3.31-3.49 (m, 3H), 1.49 (s, 9H), 1.24 (d, 3H), 1.18(d, 3H) . LCMS (Method C) : = 1.80 mm, m/z = 336 [M+H]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 192h;Inert atmosphere; | A suspension of 1,2-difluoro-4-nitrobenzene (371 mg,2.333 mmol), (2S,5R)-tert-butyl 2,5-dimethylpiperazine-1- carboxylate (500 mg, 2.333 mmol) and potassium carbonate(484 mg, 3.50 mmol) in anhydrous acetonitrile (3 mL) was heated to 100 C under a nitrogen atmosphere for 8 days. The reaction mixture was allowed to cool to room temperature, diluted with water (20 mL) and extracted into ethyl acetate (3 x 10 mL) . The combined organicphases were dried over Na2504, filtered and concentrated to dryness under reduced pressure. The residue was purified by Biotage chromatography (silica lOOg cartridge, cyclohexane:ethyl acetate, gradient elution from 95:5 to 60:40) to give the title compound as ayellow oil (800 mg, 97%) . ?H NMR (400 MHz, CDC13) : 0 7.97 (dd, 1H), 7.90 (dd, 1H), 6.84 (t, 1H), 4.42 (br s, 1H), |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | (b) (2S,5R)-4-[5-(4-Bromo-3-trifluoromethoxy-phenylcarbamoyl)-pyridin-2-yl]-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester The product of the previous step (3.86 g, 10.2 mmol) <strong>[548762-66-9](2S,5R)-2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester</strong> (2.62 g, 12.2 mmol) and N,N-diisopropylethylamine (5.32 mL, 30.5) was dissolved in DMSO (12 mL). The reaction mixture heated at 120 C for 3 h, diluted with EtOAc (100 mL), washed with water, and saturated NH4Cl, water, and brine. The reaction mixture was evaporated to about 40% volume and 3 M HCl in cyclopentyl methyl ether (4.24 mL, 12.7 mmol) was added slowly. Seeds from a previous run at smaller scale were added and the reaction mixture was stirred for 2 days and filtered to provide the HCl salt of the title intermediate (5.15 g, 83 % yield). HPLC method C: Retention time = 21.1 min |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With potassium carbonate; thiophenol; In acetonitrile; at 20 - 50℃; for 3h; | 2,5-Dimethyl-4 - [(2-nitrophenyl) sulfonyl] piperazine- 1 -carboxylic acid (2S, 5R) -tert- butyl (3.21 g, 8.04 mmol) was dissolved in acetonitrile (47 mL) . Potassium carbonate (3.33 g, 24.1 mmol) and benzenethiol (1.33 g, 12.1 mmol) were added at room temperature, and the mixture was stirred at 50 C. for 3 hours. After confirming completion of the reaction, water was added to the reaction solution at 0 C. Thereafter, the reaction solution was extracted with ethyl acetate, the organic layer was washed with saturated brine, dried with anhydrous sodium sulfate, and concentrated under reduced pressure. The obtained residue was purified using silica gel column chromatography (chloroform / methanol) to obtain the title compound (1.23 g, yield 72%) as a yellow oily substance |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butoxide; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 60℃; for 13h;Inert atmosphere; | 4- [2- (benzyloxy) -1,1,1,3,3,3-hexafluoropropane-2-yl] -1-bromo-2-propylbenzene (150 mg, 0.330 mmol) , And dissolved in toluene (1.1 mL) under an argon atmosphere. To the reaction solution was added 2,5-dimethylpiperazine-1-carboxylic acid (2S, 5R) -tert-butyl (47 mg, 0.220 mmol), Pd 2 (dba) 3 (8.0 mg, 8.79 mumol), (±) -BINAP (11 mg, 0.0176 mmol) and potassium tert-butoxide (89 mg, 0.923 mmol) were sequentially added thereto, followed by stirring at 60 C. for 13 hours. After the completion of the reaction was confirmed, the reaction solution was concentrated under reduced pressure, and the obtained residue was purified using silica gel column chromatography (hexane / ethyl acetate) to obtain the title compound 48.7 mg (yield 38%) as a pale yellow oil It was obtained as a thing. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 20℃; | To a stirred solution of 64 mg (0.3 mmol) tert-butyl (25,5R)-2,5-dimethylpiperazine-1- carboxylate in 2 mL DOE were added at RT 160 pL DIPEA (0.9 mmol, 3 eq) and 86 mg 4-methylbenzenesulfonyl chloride (0.45 mmol, 1.5 eq) and the mixture was stirred overnight at RT. The organic phase was washed three times with water, dried andevaporated to yield 110 mg (100%) of the crude title compound which was used in the next step without further purification.[C-MS (Method 1): Rt = 1.39 mm; MS (ESIpos): m/z = 369 [M÷H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | To a solution of tert-butyl (25,5R)-2,5-dimethylpiperazine-i -carboxylate (0.3 mmol, 750 p[, 0.4 M) in DCE were added 4-methylbenzenesulfonyl chloride (0.45 mmol, 900 p[, 0.5M, 1 .5 eq) in DCE and 0.9 mmol DIPEA (156 p[, 3 eq) and the mixture was shakenovernight at RT. 2 m[ TFA/DCE 3:1 were added and the mixture was shaken at RT for3 h. After evaporation of the solvent, 1 H-i ,2,3-triazole-5-carboxylic acid (0.6 mmol, 1 .2 m[, 2 eq, 0.5M) in NMP, 928 p[ DIPEA (3.6 mmol, 12 eq; adjustment of pH to 8) and HATU (0.6 mmol, 1 .2 m[, 2 eq, 0.5 M) in NMP were added and the mixture was shaken overnight to yield after preparative HP[C 40 mg (36%) of the title compound.[C-MS (Method 2): Rt = 0.99 mm; MS (ESIpos): m/z = 364 [M÷H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 72h; | To a stirred solution of 214 mg (1 mmol) tert-butyl (2S,5R)-2,5-dimethylpiperazine-1 - carboxylatein 3.3ml THF were added at RT 1.74 mL DIPEA (10 mmol, 10 eq) and 176 mg benzenesulfonyl chloride (1 mmol, 1 eq) and the mixture was stirred for 3 days at RT. The mixture was evaporated to yield 440 mg (124%) of the crude title compound which was used in the next step without further purification. LC-MS (Method 1 ): Rt = 1 .30 min; MS (ESIpos): m/z = 355 [M+H]+ (0524) 1H-NMR (500 MHz, DMSO-d6) delta [ppm]: 0.81 (3H), 0.99 (3H), 1 .37 (9H), 3.08 - 3.19 (3H), 3.51 - 3.67 (3H), 4.00 - 4.34 (2H), 7.62 (2H), 7.69 (1 H), 7.79 (2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | To a solution of tert-butyl (2S,5R)-2,5-dimethylpiperazine-1 -carboxylate (0.3 mmol, 750 muIota_, 0.4 M) in DCE were added benzenesulfonyl chloride (0.45 mmol, 900 muIota_, 0.5M, 1 .5 eq) in DCE and 0.9 mmol DIPEA (156 muIota_, 3 eq) and the mixture was shaken overnight at RT. 2 mL TFA DCE 3:1 were added and the mixture was shaken at RT for 3 h. After evaporation of the solvent, 1 H-1 ,2,3-triazole-5-carboxylic acid (0.6 mmol, 1 .2 mL, 2 eq, 0.5M) in NMP, 928 mu DIPEA (3.6 mmol, 12 eq; adjustment of pH to 8) and HATU (0.6 mmol, 1 .2 mL, 2 eq, 0.5 M) in NMP were added and the mixture was shaken overnight to yield after preparative HPLC 30 mg (29%) of the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 72h; | To a stirred solution of 214 mg (1 mmol) tert-butyl (2S,5R)-2,5-dimethylpiperazine-1- carboxylate in 3.3 mL THF were added at RT 1.74 mL DIPEA (10 mmol, 10 eq) and 194 mg 3- fluorobenzenesulfonyl chloride (1 mmol, 1 eq) and the mixture was stirred for 3 days at RT. The mixture was evaporated to yield 496 mg (133%) of the crude title compound which was used in the next step without further purification. (0532) LC-MS (Method 1): Rt = 1.33 min; MS (ESIpos): m/z = 373 [M+H]+ (0533) 1H-NMR (500 MHz, DMSO-d6) delta [ppm]: 0.84 (3H), 0.99 (3H), 1.38 (9H), 3.09 - 3.19 (3H), 3.54 - 3.67 (3H), 4.03 - 4.31 (2H), 7.56 (1 H), 7.61 - 7.72 (3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; | To a stirred solution of 8.736 g (40.76 mmol) tert-butyl (2S,5R)-2,5-dimethylpiperazine-1 - carboxylate in 30 mL DCM were added at RT 21 .30 mL DIPEA (122.29 mmol, 3 eq) and 13 g 3-fluorobenzenesulfonyl chloride (61.15 mmol, 1 .5 eq) and the mixture was stirred overnight at RT. The organic phase was washed three times with water, dried and evaporated to yield 15.91 g (100%) of the crude title compound which was used in the next step without further purification. (0544) LC-MS (Method 1 ): Rt = 1.37 min; MS (ESIpos): m/z = 391 [M+H]+ (0545) 1H-NMR (400 MHz, DMSO-d6) delta [ppm]: 0.870 (2.76), 0.978 (2.40), 1 .374 (16.00), 2.518 (0.96), 2.523 (0.65), 3.176 (0.83), 3.207 (0.88), 3.360 (2.07), 3.391 (1 .29), 3.581 (0.47), 4.101 (0.61 ), 7.548 (2.26), 7.553 (3.33), 7.556 (2.41 ), 7.565 (2.95), 7.570 (2.61 ), 7.641 (0.55), 7.647 (1.00), 7.653 (0.57), 7.664 (1.16), 7.670 (1 .98), 7.676 (1 .05), 7.687 (0.57), 7.693 (0.96), 7.699 (0.50). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With triethylamine; In dichloromethane; at 0℃; for 0.0833333h; | To a solution of <strong>[548762-66-9](2S,5R)-1-Boc-2,5-dimethylpiperazine</strong> (3.5 g, 16.33 mmol, AstaTech, Inc. Bristol, Pa., USA) and triethylamine (4.59 ml, 32.7 mmol) in DCM (35 mL) at 0 C. was added acryloyl chloride (1.46 ml, 17.96 mmol) over 5 min. Water (10 ml) was added and the mixture was warmed to rt and stirred for 10 min. The organic phase was collected, washed sequentially with 2.0 N HCl (40 ml), water, and brine. The reaction mixture was dried over MgSO4 and concentrated in vacuo to afford crude tert-butyl (2S,5R)-4-acryloyl-2,5-dimethylpiperazine-1-carboxylate (4.4 g, 16.4 mmol, 100% yield) as yellow oil. m/z (ESI, +ve ion): 213.3 (M-tBu+H)+. |
With triethylamine; In dichloromethane; at 0℃; for 0.0833333h; | To a solution of<strong>[548762-66-9](2S,5R)-1-Boc-2,5-dimethylpiperazine</strong> (3.5 g, 16.3 mmol, Astatech) in dichloromethane (35 ml), anhydrous triethylamine (4.59 ml, 32.7 mmol) was added and the mixture was cooled to 0 C. in ice-water bath. Acryloyl chloride (1.46 ml, 18.0 mmol) was added dropwise over ?5 min at which point the reaction mixture became yellow and viscous and formation of a white precipitate was observed. Water (10 ml) was added and the mixture was removed from the ice bath and was allowed to stir for 10 min. The organic layer was separated, quickly washed with 2N HCl (40 ml), water and brine, filtered through pad of MgSO4 and concentrated to afford crude tert-butyl (2S,5R)-4-acryloyl-2,5-dimethylpiperazine-1-carboxylate (4.4 g) as yellow oil. This material was redissolved in DCM (40 ml) and TFA (12.6 ml, 163 mmol) was added and the mixture was stirred at rt for 4 h at which point complete deprotection was observed. The mixture was concentrated under reduced pressure and dried under vacuum to afford 1-((2R,5S)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one 2,2,2-trifluoroacetate (Intermediate 160, ?9 g) as an oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃; for 16h; | To a stirred solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (1.5 g, 7. mmol) in acetonitrile (15 mL) was added DIPEA (3.7 mL, 21 mmol) and methyl 2-bromo-2-(4-fluorophenyl)acetate (1.9 g, 7.7 mmol). The reaction mixture was heated up to 85 C over 10 min and was stirred for 16 h. The reaction mixture was concentrated under reduced pressure to obtain a brown gummy solid. The crude compound was purified by flash chromatography (using 24 g silica gel column; using 5 % -10 % ethylacetate/ Pet. ether) to obtain tert-butyl (2S,5R)-4-(1-(4-fluorophenyl)-2-methoxy-2- oxoethyl)-2,5-dimethylpiperazine-1-carboxylate (2.35 g, 6.18 mmol, 88% yield) as brown solid. LCMS: m/z, 379.3 (M-H); rt 1.13 min; Column: Waters Acquity UPLC BEH C18 (2.1 x 50 mm) 1.7 mm, Mobile phase A: 10 mM ammonium acetate:acetonitrile (95:5); Mobile phase B: 10 mM ammonium acetate:acetonitrile (5:95), Gradient = 20-90 % B over 1.1 minute, then a 0.6 minute hold at 90 % B; Temperature: 50 C; Flow rate: 0.7 mL/min; Detection: UV at 220 nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃; for 16h; | To a stirred solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (0.35 g, 1.63 mmol) in acetonitrile (8 mL) were added DIPEA (0.9 mL, 4.9 mmol) and methyl 2-bromo-2-(5-(trifluoromethyl)pyridin-2-yl)acetate (0.54 g, 1.79 mmol) at room temperature. The reaction mixture was heated at 85 C for 16 h. The reaction mixture was cooled to room temperature, concentrated under reduced pressure to obtain the crude product, which was purified by silica gel chromatography (24 g; using 6 % -10 % ethyl acetate/ petroleum ether) to obtain tert-butyl (2S,5R)-4-(2-methoxy-2-oxo-1-(5- (trifluoromethyl)pyridin-2-yl)ethyl)-2,5-dimethylpiperazine-1-carboxylate (0.52 g, 74 % yield). LCMS: m/z = 432.2 (M+H); retention time 2.19 min [LCMS method: Column: Waters Acquity UPLC BEH C18 (2.1 x 50 mm), 1.7 mm; Mobile phase A: 0.1% TFA in water; Mobile phase B: 0.1 % TFA in acetonitrile; Gradient = 20-90 % B over 1.1 minute, then a 0.6 minute hold at 90 % B; Temperature: 50 C; Flow rate: 0.7 mL/min; Detection: UV at 220 nm]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃; for 24h; | To a solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (500 mg, 2.33 mmol) in dry acetonitrile (3.0 mL), were added 1-bromo-2-(bromo(4- fluorophenyl)methyl)benzene (883 mg, 2.57 mmol) and DIPEA (1.22 mL, 7.0 mmol) at room temperature. The reaction mixture was heated at 85 C for 24 h. The reaction mixture was cooled to room temperature and concentrated under reduced pressure to obtain the crude product, which was purified by Combi flash 12 g silica gel (2632) chromatography by using 0-100% ethyl acetate/petroleum ether as eluent to obtain tert- butyl (2S,5R)-4-((2-bromophenyl)(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1- carboxylate (0.45 g, 40 % yield). 1H NMR (300 MHz, CDCl3) d ppm 7.75-7.89 (m, 1H), 7.25-7.60 (m, 4H), 6.91-7.17 (m, 3H), 5.02 (d, J=9.6 Hz, 1H), 4.12 (m, 1H), 3.51-3.72 (m, 1H), 3.30 (m, 1H), 2.93 (m, 1H), 2.57-2.71 (m, 1H), 2.17-2.31 (m, 1H), 1.37-1.65 (m, 9H), 1.14-1.33 (m, 3H), 0.82-1.05 (m, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃; for 16h; | To a stirred solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (500 mg, 2.33 mmol) in dry acetonitrile (10 mL), methyl 2-bromopropanoate (468 mg, 2.80 mmol) and DIPEA (1.22 mL, 7.00 mmol) were added at room temperature. The reaction mixture was heated to 85 C for 16 h. The reaction mixture was cooled to room temperature and concentrated under reduced pressure to obtain the crude product, which was purified by Combi flash 24 g silica gel chromatography by using 0-30% ethyl acetate in petroleum ether as eluent to obtain tert-butyl (2S,5R)-4-(1-methoxy-1-oxopropan-2- yl)-2,5-dimethylpiperazine-1-carboxylate (620 mg, 88 % yield) as a light yellow liquid. LCMS: m/z, 301.2 (M+H); retention time 2.941 and 3.094 min. Column: Kinetex XB- C18 (3 x 75 mm) 2.6 mm; Mobile phase A: 10 mM ammonium formate: acetonitrile (98:2), Mobile phase B: 10 mM ammonium formate: acetonitrile (2:98), Gradient = 20- 100 % B over 4 minutes, then a 0.6 minute hold at 100 % B; Temperature: 27 C; Flow rate: 1.0 mL/min; Detection: UV at 220 nm |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With sodium hydrogencarbonate; In acetonitrile; at 80℃; for 12h; | To a stirred solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (0.5 g, 2.33 mmol) in acetonitrile (10 mL) were added sodium bicarbonate (0.98 g, 11.67 mmol) and 1-bromo-4-(1-bromoethyl)-2-fluorobenzene (0.66 g, 2.33 mmol) at room temperature. The reaction mixture was heated at 80 C for 12 h. The reaction mixture was cooled to room temperature and the solvent was removed under reduced pressure to obtain the crude product, which was purified by flash column chromatography (Column: 24 g silica; Solvent run: 40-45% EtOAc in petroleum ether) to obtain a diastereomeric mixture of tert-butyl (2S,5R)-4-(1-(4-bromo-3-fluorophenyl)ethyl)-2,5- dimethylpiperazine-1-carboxylate (0.3 g, 27 % yield) as an off-white solid. LCMS: m/z, 416.2 (M+2); retention time 3.55 min. (LC-MS Method info: Column-KINETEX- XB- C18 (75 x 3 mm- 2.6 ^m ); Mphase A: 10 mM ammonium formate in water: acetonitrile (98:2); Mphase B: 10 mM ammonium formate in water: acetonitrile (2:98); Gradient: 20- 100% B over 4 minutes, flow rate 1.0 mL/min, then a 0.6 minute hold at 100% B flow rate 1.5 mL/min; then Gradient: 100-20% B over 0.1 minutes, flow rate 1.5 mL/min). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30.2% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 85℃; for 16h; | To a stirred solution of <strong>[548762-66-9]tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate</strong> (0.2 g, 0.93 mmol) in acetonitrile (6 mL) were added DIPEA (0.5 mL, 2.80 mmol) and dimethyl 4,4'-(bromomethylene)dibenzoate (0.373 g, 1.03 mmol) at room temperature. The reaction mixture was heated at 85 C for 16 h. The volatiles were removed from the reaction mixture under reduced pressure to obtain the crude product, which was purified by silica gel column chromatography (24 g, 12 %-17 % ethyl acetate/ petroleum ether) to obtain dimethyl 4,4'-(((2R,5S)-4-(tert-butoxycarbonyl)-2,5-dimethylpiperazin-1-yl) methylene)dibenzoate (140 mg, 30.2 % yield). LCMS: m/z = 497.2 (M+H); retention time 2.52 min [LCMS method: Column: Waters Acquity UPLC BEH C18 (2.1 x 50 mm) 1.7 mm, Mobile phase A: 10 mM NH4OAc: acetonitrile (95:5); Mobile phase B: 10 mM NH4OAc:acetonitrile (5:95), Gradient = 20-90 % B over 1.1 minute, then a 0.6 minute hold at 90 % B; Temperature: 50 C; Flow rate: 0.7 mL/min; Detection: UV at 220 nm]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With N-ethyl-N,N-diisopropylamine; HATU; In acetonitrile; at 20℃; | To a stirred solution of 4-fluorobenzoyl chloride(1.0 g, 7.14 mmol) in acetonitrile (10 mL) were added DIPEA (3.74 mL, 21.41 mmol) and HATU (3.53 g, 9.28 mmol) at room temperature. After 30 min., tert-butyl (2S,5R)-2,5-dimethylpiperazine-1- carboxylate (1.83 g, 8.56 mmol) was added and the reaction mixture was stirred overnight. The reaction mixture was concentrated under reduced pressure to remove volatiles and the residue dissolved in ethyl acetate (100 mL) and washed with water (50 mL). The aqueous layer was back extracted with ethyl acetate (100 mL x 2) and the combined organic layer was washed with brine, dried over anhydrous Na2SO4, concentrated under reduced pressure to obtain the crude product, which was purified by silica gel chromatography (50-100% EtOAc in petroleum ether; 40 g column) to afford tert-butyl (2S,5R)-4-(4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylate (1.99 g, 83 % yield). LCMS: m/z = 337.1 (M+H); retention time 1.62 min. [LCMS Condition: Column: Waters Acquity UPLC BEH C18 (2.1 x 50 mm) 1.7 mm, Mobile phase A: 10 mM NH4OAc:acetonitrile (95:5); Mobile phase B: 10 mM NH4OAc:acetonitrile (5:95), Gradient = 20-90 % B over 1.1 minute, then a 0.6 minute hold at 90 % B; Temperature: 50 C; Flow rate: 0.7 mL/min; Detection: UV at 220 nm]. |
Tags: 548762-66-9 synthesis path| 548762-66-9 SDS| 548762-66-9 COA| 548762-66-9 purity| 548762-66-9 application| 548762-66-9 NMR| 548762-66-9 COA| 548762-66-9 structure
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H303 | May be harmful if swallowed |
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H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
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H332 | Harmful if inhaled |
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H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
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H351 | Suspected of causing cancer |
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H361d | Suspected of damaging the unborn child |
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H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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