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CAS No. : | 509073-62-5 | MDL No. : | MFCD06659593 |
Formula : | C16H21N3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XHGPWZQBCGONPX-UHFFFAOYSA-N |
M.W : | 335.36 | Pubchem ID : | 2764459 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 97.13 |
TPSA : | 95.67 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 2.92 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 1.53 |
Log Po/w (MLOGP) : | 1.01 |
Log Po/w (SILICOS-IT) : | -0.54 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.89 |
Solubility : | 0.436 mg/ml ; 0.0013 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.5 |
Solubility : | 0.106 mg/ml ; 0.000316 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.38 |
Solubility : | 1.4 mg/ml ; 0.00419 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
100% | With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 18 h; | [0260j A mixture of tert-butyl 4-(4-nitrobenzoyl)piperazine- 1 -carboxylate (20 g, 60 mmol) and 10percent Pd/C (4 g) in MeOH (600 mL) was stirred under 1 atmosphere of H2 at room temperature for for 18 h. The solution was filtered through Celite and the filtrate was concentrated under reduced pressure to afford 18 g of tert-butyl 4-(4- aminobenzoyl)piperazine-1-carboxylate as a white solid (100percent). |
98% | With palladium 10% on activated carbon; hydrogen In methanol for 12 h; | A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (4) (335 mg, 1 mmol) in 30 mL of anhydrous methanol wasadded 10percent Pd / percent (W / w), 34 mg) hydrogenation catalyst. Vacuum, pour hydrogen, stir the reaction overnight. 12After theaddition of Pd / C, the solvent was removed by evaporation under reduced pressure to give a white solid which was subjectedto the next reaction without purification. |
98% | With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3 h; | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10percent wt., dry; 600 mg).The reaction was sealed, fifted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98percent yield). |
98% | With palladium 10% on activated carbon; hydrogen In methanol; water at 20℃; for 3 h; Sealed tube | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10percent wt., dry; 600 mg). The reaction was sealed, fitted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98percent yield). |
93% | With hydrogen In methanol at 20℃; | Step b - terf-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate; <n="163"/>A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (1.0Og, 3.00mmol) in MeOH (60ml) was hydrogenated at 2O0C at atmospheric pressure using an H-Cube (flow rate at 1 ml/min and full hydrogen mode) using a Pd/C cartridge. The solvent was removed in vacuo Xo afford te/f-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate (0.85g, 2.79mmol, 93percent) as a white solid. 1H NMR (CDCI3) δ 1.41 (9H, s), 3.38 (4H, m), 3.53 (4H, m), 4.07 (2H, br. s), 6.55 (2H, d), 7.17 (2H, d). LCMS (2) Rt: 2.14min; m/z (ES+) 306. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With triethylamine In tetrahydrofuran at 20℃; for 12h; | 4.2 The procedure for the synthesis of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (10) To a solution of tert-butyl piperazine-1-carboxylate (4.66g, 25mmol) and triethylamine (6.9mL, 50mmol) in THF (40mL), 4-nitrobenzoyl chloride (4.64g, 25mmol) was added slowly. The reaction mixture was stirred at room temperature for 12h. Water (100mL) was added and the mixture was extracted with ethyl acetate (20mL×3), the combined organic phase was washed with water (30mL×2), dried over anhydrous Na2SO4 and concentrated under vacuum to afford the crude product. The crude product was purified by column chromatography (eluent: petroleum ether/ethyl acetate=1:1) to provide compound 10 as light yellow solid (7.70g, yield: 93%). 1H NMR (400MHz, DMSO-d6) δ 8.31 - 8.28 (m, 2H), 7.72 - 7.69 (m, 2H), 3.63 (s, 1H), 3.45 (s, 1H), 3.33 (s, 1H), 3.27 (s, 1H), 1.41 (s, 9H). 13C NMR (100MHz, DMSO-d6) δ 167.26, 153.77, 147.81, 142.03, 128.32, 123.74, 79.22, 46.65, 41.39, 27.97. |
90% | With sodium hydrogencarbonate In acetonitrile for 4h; Reflux; | 3 4.1.3. Procedure for the synthesis of tert-butyl 4-(4-nitrobenzoyl)piperazine-1- carboxylate (8) A mixture of 4-nitrobenzoyl chloride (3.7 g, 20 mmol), tert-butylpiperazine-1-carboxylate (5.6 g, 30 mmol) and sodium bicarbonate(8.4 g, 100 mmol) in acetonitrile (30 mL) was heated under refluxfor 4 h. The reaction was cooled to room temperature. The mixturewas concentrated under vacuum and extracted with ethyl acetate(20 mL X 3). The organic phase was washed with 1N hydrochloricacid (15mL X 3) and water (15mL X 2), dried over anhydrousNa2SO4 and concentrated under vacuum to afford compound 8 aswhite solid (6.0 g, yield: 90%). Mp: 133-134 °C.1H NMR (400 MHz,DMSO-d6) δ 8.30 (d, J = 8.4 Hz, 2H), 7.71 (d, J = 8.4 Hz, 2H),3.64-3.28 (m, 8H), 1.42 (s, 9H). 13C NMR (100 MHz, DMSO-d6)δ167.25, 153.76, 147.80, 142.02, 128.31, 123.71, 79.20, 43.11, 42.81,27.95. |
83% | With triethylamine In tetrahydrofuran at 0 - 20℃; for 2h; | 38 Example 38 tert-Butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylateSynthesis of Add N-Boc-piperazine (10.1g, 54.1mmol) to the three-necked flask,Triethylamine (16.4g, 0.16mol)And THF (80mL),The ice salt bath cools down to below 0,Add p-nitrobenzoyl chloride (10.0g, 54.1mmol) dropwiseTHF solution (50mL),After the addition is complete,React at room temperature for 2h,TLC monitors that the reaction is complete;The resulting reaction solution was concentrated under reduced pressure to remove most of the THF,Add water (100mL),Extract with ethyl acetate (100mL×3),Combine the organic layers,After that, wash with water (60mL×2),Saturated salt water wash (60mL)And dried with anhydrous magnesium sulfate,Suction filtration, the resulting filtrate was concentrated under reduced pressure,A yellow viscous oil was obtained,Add ether (30mL) to beat,The system obtained after beating is filtered by suction,The filter cake is rinsed with ether,After drying, a white solid is obtained,Namely 4-(4-nitrobenzoyl)piperazine-1-carboxylic acid tert-butyl ester,The yield was 15.1 g, and the yield was 83%. |
62% | With triethylamine In tetrahydrofuran for 2h; | |
With triethylamine In DMF (N,N-dimethyl-formamide) | 44 Reference Example 44 1-Boc-piperazine and 4-nitrobenzoyl chloride were allowed to undergo the reaction in DMF in the presence of triethylamine, and then the nitro group was reduced in the sama manner as the catalytic hydrogenation shown in Reference Example 3 to obtain tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate. ESI: 307. | |
With pyridine In dichloromethane at 0 - 20℃; | 187A A 500 ml round bottom flask was loaded with 4-nitrobenzoyl chloride (10.2 g, 53.9 mmol) and dichloromethane (100 ml) and cooled to 0 °C. Pyridine (10 ml, 124 mmol) was added, followed by tert-butyl piperazine-1-carboxylate (10.2 g, 54.8 mmol) (solid, in portions) while stirring at 0 °C. After the addition was completed, the ice bath was removed and the reaction mixture stirred while allowing the reaction to warm to room temperature overnight. The mixture was poured into a separating funnel loaded with 250 ml ethyl acetate and 250 ml IN aq. HCl. The layers were separated, the organic layer washed one more time with 1 M aq. HCl, then with sat. aq. NaHCCh solution (2x), then brine (Ix), then dried over MgSO4, filtered and concentrated in vacuum. 12.9 g tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate were isolated as a white solid. MS (ESI) m/z 280 (M+H-C4H8), 236 (M+H-BOC). 1H NMR (CDCl3) δ ppm 8.28 (d, 2 H, J = 8.6), 7.57 (d, 2 H, J= 8.6), 3.76 (bs, 2 H), 3.53 (bs, 2 H), 3.39 (bs, 2H), 3.33 (bs, 2H), 1.46 (s, 9H). | |
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With 4-methyl-morpholine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 5h; | Q.Q-22.a Example Q-22; 2-(2,6-difluorophenyl)-5-(4-(piperazine-1-carbonyl)phenylamino)oxazole-4- carboxamide; Step a - tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate; 4-Nitrobenzoic acid (1 0Og, 6.00mmol), terf-butyl 1-piperazinecarboxylate (1.10g, 6.00mmol), 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (1.7Og, 9.00mmol) and λ/-methylmorpholine (1.30ml, 12.00mmol) were dissolved in dichloromethane (10ml) and the reaction mixture stirred at 2O0C for 5h. The reaction was then washed with saturated sodium bicarbonate solution and brine. The organic phase was dried over MgSO4 and the solvent removed in vacuo. The residue was purified by silica gel column chromatography using a 0-50% EtOAc in hexane gradient to afford terf-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (1.88g, 5.60mmol, 94%) as a white solid. LCMS (1) Rt: 2.01 min; m/z (ES+) No M + H+, but 280 (-tBu) and 236 (-Boc). |
92% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 8h; | General procedure for the synthesisof compound G2 General procedure: Toa stirred solution of G1 (1.0 mmol) in CH2Cl2 (10 mL)was added benzoic acid (1.0 mmol), EDCI (1.3 mmol) and DMAP (0.6 mmol) at room temperature.The mixture was stirred for 8 h and concentrated. The residue was purified oversilica gel column (PE: EA = 1 : 1) to yield solid G2. |
88% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 4h; | 1 At room temperature, compound 3 (1.12g, 5.99mmol) was added to a solution of p-nitrobenzoic acid 2 (1.00g, 5.99mmol) in dichloromethane (40mL), EDCl (1.37g, 7.19mmol) and DMAP (0.88g, 7.19mmol), stir at the same temperature for the first condensation reaction for 4 hours, concentrate, the obtained residue was separated by silica gel column chromatography (petroleum ether: ethyl acetate = 3:1), white solid compound 4 (1.76g, yield 88%), |
82% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine at 0 - 20℃; for 24h; | 1.1 Step 1. tert-butyl 4-(4-nitrobenzoyl)piperazine- 1-carboxylate (2c) To a solution of tert-butyl piperazine-1-carboxylate (2a, 3.1 g, 16.6 mmol, 1 equiv.), 4-nitrobenzoic acid (2b, 2.8 g, 16.6. mmol, 1 equiv.), N,N-diisopropylethylamine (5.8 mL, 33.2mmol, 2 equiv.), and hydroxybenzotriazole (2.2 g, 16.6 mmol, 1 equiv.) in anhydrous DCM (40mL) was added N-(3-dimethylaminopropyl)-N’-ethylcarbodiimide hydrochloride (3.8 g, 20.0 mmol, 1.2 equiv.) at 0 °C. The resulting solution was warmed to room temperature and then stirred for 24 h. Water was added and the mixture was extracted three times with DCM. The combined organic layers were dried with Na2SO4, filtered, and concentrated. The resulting cmdeproduct was then purified via silica gel column chromatography to obtain the product 2c as a yellow solid (4.6 g, 13.7 mmol, 82% yield). |
82% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 24h; | 1.1 Step 1. tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c) To a solution of tert-butyl piperazine-1-carboxylate (2a, 3.1 g, 16.6 mmol, 1 equiv.), 4- nitrobenzoic acid (2b, 2.8 g, 16.6. mmol, 1 equiv.), N,N-diisopropylethylamine (5.8 mL, 33.2 mmol, 2 equiv.), and hydroxybenzotriazole (2.2 g, 16.6 mmol, 1 equiv.) in anhydrous DCM (40 mL) was added N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide hydrochloride (3.8 g, 20.0 mmol, 1.2 equiv.) at 0 oC. The resulting solution was warmed to room temperature and then stirred for 24 h. Water was added and the mixture was extracted three times with DCM. The combined organic layers were dried with Na2SO4, filtered, and concentrated. The resulting crude product was then purified via silica gel column chromatography to obtain the product 2c as a yellow solid (4.6 g, 13.7 mmol, 82% yield). |
82% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 24h; | 1.1 To a solution of tert- butyl piperazine- 1-carboxylate (2a, 3.1 g, 16.6 mmol, 1 equiv.), 4- nitrobenzoic acid (2b, 2.8 g, 16.6. mmol, 1 equiv.), N,N-diisopropylethylamine (5.8 mL, 33.2 mmol, 2 equiv.), and hydroxybenzotri azole (2.2 g, 16 6 mmol, 1 equiv.) in anhydrous DCM (40 mL) was added N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (3.8 g, 20.0 mmol, 1.2 equiv.) at 0 °C. The resulting solution was warmed to room temperature and then stirred for 24 h. Water was added and the mixture was extracted three times with DCM. The combined organic layers were dried with Na2S04, filtered, and concentrated. The resulting crude product was then purified via silica gel column chromatography to obtain the product 2c as a yellow solid (4.6 g, 13.7 mmol, 82% yield). |
75% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.5h; | 1 tert-Butyl 4-(4-nitrobenzoyl)piperazine-l-carboxylate (G-l). To a flask was added 4-nitrobenzoic acid (835 mg, 5 mmol), tert-butyl piperazine- 1 -carboxylate (930 mg, 5 mmol), HATU (2850 mg, 7.5 mmol) and DIPEA (1935 mg, 15 mmol) in DMF(20 mL). The mixture was stirred at room temperature for 30 minutes. Then the reaction mixture was extracted with ethyl acetate, and the organic layer was washed with water, dried overNa2SO4 , and filtered. The filtrate was concentrated in vacuo and the residue was purified by flash column chromatography (0-20% Ethyl Acetate in Hexane) to give product G-l as a white solid (1.26 g, 75%).1H NMR (400 MHz, CDCl3) δ 8.29 (dV= 8.7 Hz, 2H), 7.57 (d, J= 8.7 Hz, 2H), (0345) 3.76 (s, 2H), 3.54 (s, 2H), 3.37 (m, 4H), 1.47 (s, 9H). LC/MS: m/z 336 [M+H]+. |
60% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; for 18h; | 21 [0259j To a suspension of 4-nitrobenzoic acid (16.7 g, 100 mmol), EDC.HC1 (22.92 g, 120 mmol), HOBt (16.2 g, 120 mmol) and Boc-piperazine (18.6 g, 100 mmol) in 400 mL of CH2C12 was added Et3N (20.2 g, 200 mmol) at 0°C. The resulting reaction mixture was stirred at room temperature for 18 h and then diluted with CH2C12 (200 mL). The organic layer was washed with saturated aq.NH4C1 (3 x 200 mL) and brine (3 x 200 mL). The organic layer was dried over anhydrous Na2SO4 and concentrated under reduced pressure. The resulting residue was purified by silica gel chromatography (EtOAc/pentanes) to afford 20 g of tert-butyl 4-(4- nitrobenzoyl)piperazine- 1 -carboxylate (60%). |
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18h; | ||
Stage #1: 4-nitro-benzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: 1-t-Butoxycarbonylpiperazine In N,N-dimethyl-formamide at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; under 760.051 Torr; for 18h; | [0260j A mixture of tert-butyl 4-(4-nitrobenzoyl)piperazine- 1 -carboxylate (20 g, 60 mmol) and 10% Pd/C (4 g) in MeOH (600 mL) was stirred under 1 atmosphere of H2 at room temperature for for 18 h. The solution was filtered through Celite and the filtrate was concentrated under reduced pressure to afford 18 g of tert-butyl 4-(4- aminobenzoyl)piperazine-1-carboxylate as a white solid (100%). |
98% | With palladium 10% on activated carbon; hydrogen; In methanol; for 12h; | A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (4) (335 mg, 1 mmol) in 30 mL of anhydrous methanol wasadded 10% Pd / % (W / w), 34 mg) hydrogenation catalyst. Vacuum, pour hydrogen, stir the reaction overnight. 12After theaddition of Pd / C, the solvent was removed by evaporation under reduced pressure to give a white solid which was subjectedto the next reaction without purification. |
98% | With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 3h; | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10% wt., dry; 600 mg).The reaction was sealed, fifted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98% yield). |
98% | With palladium 10% on activated carbon; hydrogen; In methanol; water; at 20℃; for 3h;Sealed tube; | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10% wt., dry; 600 mg). The reaction was sealed, fitted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98% yield). |
98% | With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 3h;Sealed tube; | To a degassed solution of to7-butyl 4-(4-nitrobenzoyl)piperazine-l-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10% wt, dry; 600 mg). The reaction was sealed, fitted with a H?. balloon and then stirred for 3 h at room temperature. (1861) The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98% yield). |
93% | With hydrogen;palladium on activated charcoal; In methanol; at 20℃; under 760.051 Torr; | Step b - terf-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate; <n="163"/>A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (1.0Og, 3.00mmol) in MeOH (60ml) was hydrogenated at 2O0C at atmospheric pressure using an H-Cube (flow rate at 1 ml/min and full hydrogen mode) using a Pd/C cartridge. The solvent was removed in vacuo Xo afford te/f-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate (0.85g, 2.79mmol, 93%) as a white solid. 1H NMR (CDCI3) delta 1.41 (9H, s), 3.38 (4H, m), 3.53 (4H, m), 4.07 (2H, br. s), 6.55 (2H, d), 7.17 (2H, d). LCMS (2) Rt: 2.14min; m/z (ES+) 306. |
93% | With iron; ammonium chloride; In ethanol; water; for 2h;Reflux; | To a solution of compound 8 (6.0 g, 20 mmol) in H2O (8 mL) andEtOH (24 mL) was added Fe (4.5 g, 80 mmol) and NH4Cl (1.5 g,28 mmol). The mixture was heated under reflux for 2 h. The solidwas filtered off and the liquid was concentrated under vacuum toafford the crude product. The crude product was purified by columnchromatography to provide compound 9 as yellow solid (5.7 g,yield: 93%). Mp: 155-156 C. 1H NMR (400 MHz, CDCl3) delta 7.25 (d,J = 8.4 Hz, 2H), 6.65 (d, J = 8.4 Hz, 2H), 3.94 (s, 2H), 3.59 (s, 4H), 3.44(s, 4H), 1.47 (s, 9H). 13C NMR (100 MHz, CDCl3) delta171.02, 154.54,148.36, 129.26, 124.44, 114.10, 80.15, 44.01, 43.30, 28.29. |
With hydrogen;palladium 10% on activated carbon; In methanol; under 2585.81 Torr; for 17h;Inert atmosphere; | tert-Bupsilontyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (12.9 g, 38.5 mmol) was dissolved in methanol (150 ml) and transferred into a 500-ml PARR flask. The flask was flushed with nitrogen, 10% Pd/C (0.38 g, 0.357 mmol) was added, flushed again with nitrogen, then hydrogen, then hydrogenate for 17 hours while shaking. (H2 pressure 50 psi). The reaction mixture was filtered through CELITE, the CELITE washed with MeOH and the collected liquids concentrated in vacuum. 11.67 g of tert- butyl 4-(4-amino-benzoyl)piperazine-1-carboxylate were isolated as a beige solid. MS (ESI) m/z 306 (M+H). 1H NMR (CDCl3) delta ppm 7.25 (d, 2 H, J= 7.7), 6.64 (d, 2 H, J= 7.7), 3.89 (bs, 2 H), 3.58 (bs, 4 H), 4.43 (bs, 4H), 1.46 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetic acid In dichloromethane at 25℃; | ||
With trifluoroacetic acid In dichloromethane at 20℃; | ||
With trifluoroacetic acid In chloroform at 20℃; for 8h; |
204 mg | With trifluoroacetic acid In dichloromethane for 3h; | |
With trifluoroacetic acid In dichloromethane at 0 - 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / dichloromethane / 25 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl acetamide / 48 h / 25 °C 2.2: 1 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: trifluoroacetic acid / dichloromethane / 20 °C 2: N-ethyl-N,N-diisopropylamine / ethanol / 24 h / 0 - 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 12 h 2: dichloromethane / 12 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / chloroform / 8 h / 20 °C 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.5 h / 20 °C 2.2: 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: trifluoroacetic acid / dichloromethane / 3 h 2: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / tetrahydrofuran / 3 h 3: dichloromethane / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: trifluoroacetic acid / dichloromethane / 3 h 2: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / tetrahydrofuran / 3 h 3: dichloromethane / 3 h 4: triethylamine / dichloromethane / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: trifluoroacetic acid / dichloromethane / 3 h 2: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / tetrahydrofuran / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h | ||
Multi-step reaction with 5 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h | ||
Multi-step reaction with 5 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube 4.1: pyridine / dichloromethane / 1 h / 20 °C 5.1: dichloromethane / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube | ||
Multi-step reaction with 6 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7: dichloromethane / 0.33 h | ||
Multi-step reaction with 7 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7: dichloromethane | ||
Multi-step reaction with 7 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube 4.1: pyridine / dichloromethane / 1 h / 20 °C 5.1: dichloromethane / 2 h 6.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7.1: dichloromethane / 0.33 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7: dichloromethane / 0.33 h 8: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C | ||
Multi-step reaction with 8 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube 4: pyridine / dichloromethane / 1 h / 20 °C 5: dichloromethane / 2 h 6: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7: dichloromethane 8: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 20 °C | ||
Multi-step reaction with 8 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube 4.1: pyridine / dichloromethane / 1 h / 20 °C 5.1: dichloromethane / 2 h 6.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube 7.1: dichloromethane / 0.33 h 8.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere 4: pyridine / dichloromethane / 1 h / 20 °C | ||
Multi-step reaction with 5 steps 1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube 4: pyridine / dichloromethane / 2 h / 20 °C 5: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube | ||
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube | ||
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube |
Multi-step reaction with 2 steps 1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 6 h / 105 °C / Inert atmosphere | ||
Multi-step reaction with 3 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube | ||
Multi-step reaction with 3 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube |
Multi-step reaction with 3 steps 1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: palladium 10% on activated carbon; hydrogen / water; methanol / 3 h / 20 °C / Sealed tube 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 16 h / 105 °C / Inert atmosphere; Sealed tube 4: pyridine / dichloromethane / 1 h / 20 °C | ||
Multi-step reaction with 4 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube 4.1: pyridine / dichloromethane / 1 h / 20 °C | ||
Multi-step reaction with 4 steps 1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube 4: pyridine / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4.1: triethylamine / N,N-dimethyl-formamide / 1 h 4.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4.1: triethylamine / N,N-dimethyl-formamide / 1 h 4.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4.1: triethylamine / N,N-dimethyl-formamide / 1 h 4.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4.1: triethylamine / N,N-dimethyl-formamide / 1 h 4.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: zinc(II) chloride / 1,2-dichloro-ethane; <i>tert</i>-butyl alcohol; diethyl ether / 1 h / Cooling with ice 2.2: 1.5 h / Cooling with ice 3.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 24 h / Reflux 4.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 5.1: triethylamine / N,N-dimethyl-formamide / 1 h 5.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: zinc(II) chloride / 1,2-dichloro-ethane; <i>tert</i>-butyl alcohol; diethyl ether / 1 h / Cooling with ice 2.2: 1.5 h / Cooling with ice 3.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 24 h / Reflux 4.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: zinc(II) chloride / 1,2-dichloro-ethane; <i>tert</i>-butyl alcohol; diethyl ether / 1 h / Cooling with ice 2.2: 1.5 h / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: zinc(II) chloride / 1,2-dichloro-ethane; <i>tert</i>-butyl alcohol; diethyl ether / 1 h / Cooling with ice 2.2: 1.5 h / Cooling with ice 3.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 24 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: iron; ammonium chloride / water; ethanol / 2 h / Reflux 2.1: palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; potassium phosphate / N,N-dimethyl-formamide / 22 h / 125 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4.1: triethylamine / N,N-dimethyl-formamide / 1 h 4.2: 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / Sealed tube 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 30 h / 105 °C / Sealed tube 3.1: sodium carbonate / 1,4-dioxane; water / 0.17 h / Inert atmosphere 3.2: 16 h / 105 °C / Sealed tube 4.1: pyridine / dichloromethane / 1 h / 20 °C 5.1: dichloromethane / 2 h 6.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / dichloromethane / 0 - 25 °C 2.1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: amine / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: trifluoroacetic acid / dichloromethane / 0 - 25 °C 2.1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: amine / 20 °C 3.1: hydrazine hydrate; palladium on activated charcoal / ethanol / 1 h / 70 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In 1,4-dioxane; water at 20℃; for 2h; | 4.3 The procedure for the synthesis of (4-nitrophenyl)(piperazin-1-yl)methanone hydrochloride(11) To a solution of compound 10 (1.68g, 5mmol) in dichloromethane (20mL), 4M HCl in dioxane (5mL, 20mmol) was added slowly. The mixture was stirred at room temperature for 2h. The formed precipitate was filtrated then the precipitate was dried under vacuum to afford the compound 11, which was used directly without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube 4.1: pyridine / dichloromethane / 2 h / 20 °C 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 6.1: potassium carbonate / N,N-dimethyl-formamide / 0.25 h 6.2: 2 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube 4.1: pyridine / dichloromethane / 2 h / 20 °C 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 6.1: potassium carbonate / N,N-dimethyl-formamide / 0.25 h 6.2: 2 h / 60 °C 7.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 8.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: hydrogen; palladium 10% on activated carbon / methanol / 760.05 Torr 2.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 48 h / 130 °C / Schlenk technique; Sealed tube 3.1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere; Schlenk technique; Sealed tube 4.1: pyridine / dichloromethane / 2 h / 20 °C 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 6.1: potassium carbonate / N,N-dimethyl-formamide / 0.25 h 6.2: 2 h / 60 °C 7.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: chlorocarbonylbis(triphenylphosphine)iridium(I); Hexamethyldisiloxane / toluene / 1 h / 20 °C / Inert atmosphere 1.2: 12 h / 20 °C / Inert atmosphere 2.1: bis(tri-n-butyltin)oxide; trimethylsilylazide / toluene / 15 h / 20 °C / Inert atmosphere; Reflux | ||
Multi-step reaction with 2 steps 1.1: bis(triphenylphosphine)carbonyliridium(I) chloride; 1,1,3,3-tetramethyldisilazane / toluene / 1 h / 20 °C / Inert atmosphere 1.2: 8 h / 20 °C / Inert atmosphere 2.1: butyl sulfoxide; trimethylsilylazide / toluene / 48 h / 20 - 45 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: chlorocarbonylbis(triphenylphosphine)iridium(I); Hexamethyldisiloxane / toluene / 1 h / 20 °C / Inert atmosphere 1.2: 12 h / 20 °C / Inert atmosphere 2.1: bis(tri-n-butyltin)oxide; trimethylsilylazide / toluene / 15 h / 20 °C / Inert atmosphere; Reflux 3.1: potassium carbonate / acetonitrile / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | Stage #1: tert-butyl 4-(4-nitrobenzoyl)piperazine- 1-carboxylate With chlorocarbonylbis(triphenylphosphine)iridium(I); Hexamethyldisiloxane In toluene at 20℃; for 1h; Inert atmosphere; Stage #2: trimethylsilyl cyanide In toluene at 20℃; for 12h; Inert atmosphere; | 1 Under the protection of argon at room temperature, to a solution of compound 4 (1.50 g, 4.47 mmol) in anhydrous toluene (20 mL) was added carbonyl bis(triphenylphosphine) iridium chloride (351 mg, 0.45 mmol) and 1,1,3,3-tetramethyldisiloxane (1.20g, 8.94mmol), stir at the same temperature for 1 hour, trimethylcyanosilane (886mg, 8.94mmol) was added to the resulting reaction solution, stir at room temperature overnight (12h) to improve the strecker reduction reaction, add sodium hydroxide (1N, 10mL) aqueous solution to quench, then it was extracted with ethyl acetate (30mL×3), The extracted organic layer was dried over anhydrous sodium sulfate, filtered, concentration, silica gel column chromatography (petroleum ether: ethyl acetate = 6:1) to obtain white solid compound 5 (1.28 g, yield 83%), |
41% | Stage #1: tert-butyl 4-(4-nitrobenzoyl)piperazine- 1-carboxylate With bis(triphenylphosphine)carbonyliridium(I) chloride; 1,1,3,3-tetramethyldisilazane In toluene at 20℃; for 1h; Inert atmosphere; Stage #2: trimethylsilyl cyanide In toluene at 20℃; for 8h; Inert atmosphere; | General procedure for the synthesisof compound G4 General procedure: To a stirred solutionof G3 (1.7 mmol) in dry toluene (20 mL) was added tributyltin oxide (2.0mmol) and azidotrimethylsilane (6.0 mmol) at room temperature under argon. The mixturewas stirred for 1 h at 45 oC, and then refluxed for 48 h. Themixture cooled down to room temperature, and quenched by1 N NaOH (40 mL). The aqueous phase was separated and washed by PE (20 mL), adjustto pH 2-3 by 6M HCl, and extracted byEA (30 ml x 3). The combined organic layer wasconcentrated and the residue was purified over silica gel column (DCM: MeOH =10 : 1) to yield yellow oil G4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 5%-palladium/activated carbon; hydrogen / ethanol / 12 h / 60 °C 2: potassium carbonate / tetrahydrofuran / 6 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 5%-palladium/activated carbon; hydrogen / ethanol / 12 h / 60 °C 2: potassium carbonate / tetrahydrofuran / 6 h / 0 - 20 °C 3: triethylamine / tetrahydrofuran / 8 h / Reflux |
Tags: 509073-62-5 synthesis path| 509073-62-5 SDS| 509073-62-5 COA| 509073-62-5 purity| 509073-62-5 application| 509073-62-5 NMR| 509073-62-5 COA| 509073-62-5 structure
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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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