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1-(4-Fluorophenyl)piperazine → [(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate

HRID 2262483
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HRID 2262483 반응식
Cl[C:2](OC1C=CC([N+]([O-])=O)=CC=1)=[O:3].CCN(C(C)C)C(C)C.[CH3:23][N:24]1[CH2:29][CH2:28][N:27]([CH3:30])[CH2:26][C@H:25]1[CH2:31][OH:32].[F:33][C:34]1[CH:39]=[CH:38][C:37]([N:40]2[CH2:45][CH2:44][NH:43][CH2:42][CH2:41]2)=[CH:36][CH:35]=1>C(Cl)Cl>[F:33][C:34]1[CH:35]=[CH:36][C:37]([N:40]2[CH2:45][CH2:44][N:43]([C:2]([O:32][CH2:31][C@@H:25]3[CH2:26][N:27]([CH3:30])[CH2:28][CH2:29][N:24]3[CH3:23])=[O:3])[CH2:42][CH2:41]2)=[CH:38][CH:39]=1
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참가 물질

6

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HCID 752601-(4-Fluorophenyl)piperazineHCID 81531DiisopropylethylamineHCID 821294-Nitrophenyl chloroformateHCID 7035990(S)-(1,4-Dimethylpiperazin-2-YL)methanol2회

생성물 1

HCID 42633818[(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate수율 60%

시약·촉매·용매 1

HCID 6344
Dichloromethane
용매

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온도
0 °C

실험 절차

4-Nitrophenyl chloroformate (5.17 g, 25.7 mmol) was dissolved in DCM (200 mL) at room temperature and the reaction mixture was cooled to 0° C. and DIPEA (6.94 g, 9.38 mL, 53.9 mmol) and 1,4-dimethyl-(S)-2-hydroxymethyl piperazine (Intermediate 3; 3.70 g, 25.7 mmol) were added. The reaction mixture was stirred at room temperature for 2 h, and then split into three equal volumes. To one portion was added 1-(4-fluoro-phenyl)-piperazine (1.53 g, 8.5 mmol) and the mixture was stirred for 48 h. The solvent was removed in vacuo and the residue partitioned between EtOAc (500 mL) and 1.0M NaOH solution (200 mL). The organic layer was washed with 10M aq NaOH solution (5×125 mL), brine (100 mL), dried (MgSO4) and the solvent removed in vacuo. The residue was dissolved in DCM (100 mL) and isocyanate resin (3 g) was added, the reaction mixture was shaken for 14 h, filtered and the solvent was removed in vacuo. The residue was purified by reverse phase column chromatography (LiChroprep RP-18, 40-63 μm, 460×26 mm (100 g), 30 mL/min, gradient 0% to 30% (over 75 min) to 100% (over 13 min) MeOH in water with 1% formic acid). The residue was de-salted using K2CO3 in DCM to give [(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate (1.78 g, 60.0%) as a light yellow gum.

후처리

  1. customsplit into three equal volumes
  2. stirringthe mixture was stirred for 48 h
  3. customThe solvent was removed in vacuo
  4. customthe residue partitioned between EtOAc (500 mL) and 1.0M NaOH solution (200 mL)
  5. washThe organic layer was washed with 10M aq NaOH solution (5×125 mL), brine (100 mL)
  6. dry with materialdried (MgSO4)
  7. customthe solvent removed in vacuo
  8. dissolutionThe residue was dissolved in DCM (100 mL)
  9. additionisocyanate resin (3 g) was added
  10. stirringthe reaction mixture was shaken for 14 h
  11. filtrationfiltered
  12. customthe solvent was removed in vacuo
  13. customThe residue was purified by reverse phase column chromatography (LiChroprep RP-18, 40-63 μm, 460×26 mm (100 g), 30 mL/min, gradient 0% to 30% (over 75 min) to 100% (over 13 min) MeOH in water with 1% formic acid)

출처 및 근거

ORD 기록
ord-104728ec2c4b42a187113d503fc48ea9
출처 데이터셋
uspto-grants-2010_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07851471B2

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