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Acetic Acid → 1-(Methylsulfonyl)-4-(4-piperidinyl)piperazine dihydrochloride

HRID 419593
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HRID 419593 반응식
[ClH:1].CS(N1CCNCC1)(=O)=O.C(O)(=O)C.O=C1CCN(C(OC(C)(C)C)=O)CC1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C([O-])([O-])=O.[Na+].[Na+].[CH3:50][S:51]([N:54]1[CH2:59][CH2:58][N:57]([CH:60]2[CH2:65][CH2:64][N:63](C(OC(C)(C)C)=O)[CH2:62][CH2:61]2)[CH2:56][CH2:55]1)(=[O:53])=[O:52].Cl>ClCCCl.CO>[ClH:1].[ClH:1].[CH3:50][S:51]([N:54]1[CH2:55][CH2:56][N:57]([CH:60]2[CH2:65][CH2:64][NH:63][CH2:62][CH2:61]2)[CH2:58][CH2:59]1)(=[O:52])=[O:53]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

10

반응물 7

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 10340Sodium CarbonateHCID 735900tert-Butyl 4-oxopiperidine-1-carboxylateHCID 5049666Sodium triacetoxyborohydrideHCID 162656121-Methanesulfonylpiperazine hydrochloride
HCID 66649749
1,1-Dimethylethyl 4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinecarboxylate

생성물 1

HCID 666497911-(Methylsulfonyl)-4-(4-piperidinyl)piperazine dihydrochloride

시약·촉매·용매 2

HCID 111,2-Dichloroethane용매HCID 887Methanol용매2회

실험 절차

To 1-(methylsulfonyl)piperazine hydrochloride (150 g, 632 mmol) in DCE (3.5 L) was added TEA (192 g, 1.90 mol). The mixture was stirred at rt for 1 h and then acetic acid (94.8 g, 1.58 mol) and 1,1-dimethylethyl 4-oxo-1-piperidinecarboxylate (251 g, 1.26 mol) was added. After stirring another h, the reaction was cooled with an ice water bath and NaBH(OAc)3 (294 g, 1.39 mol) was added in four portions. The mixture was stirred overnight at rt. The reaction mixture was neutralized with saturated Na2CO3 to pH 8-9. The organic phase was washed with brine and H2O, dried (Na2SO4), and rotovapped down to provide the crude Boc-protected amine (A combination of 3 batches, 720 g). This amount was split into 2 batches and used without further purification. To 1,1-dimethylethyl 4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinecarboxylate (360 g, 1.04 mol) in MeOH (1 L) was added HCl (6 M in MeOH, 2 L). The mixture was stirred at rt for 30 min. About 1 L of MeOH was rotovapped off. The resultant precipitate was filtered, washed with MeOH, and dried on high vacuum to provide the title compound of Step C (A combination of 2 batches, 600 g, 1.87 mol, 89% over 2 steps). 1H NMR (400 MHz, D2O) δ 1.87-1.91 (m, 2H), 2.33-2.36 (m, 2H), 2.97 (s, 3H), 2.99-3.05 (m, 2H), 3.45-3.59 (m, 11H).

후처리

  1. stirringAfter stirring another h
  2. temperaturethe reaction was cooled with an ice water bath
  3. stirringThe mixture was stirred overnight at rt
  4. washThe organic phase was washed with brine and H2O
  5. dry with materialdried (Na2SO4)
  6. customto provide the crude Boc-protected amine (A combination of 3 batches, 720 g)
  7. customThis amount was split into 2 batches
  8. customused without further purification
  9. stirringThe mixture was stirred at rt for 30 min
  10. filtrationThe resultant precipitate was filtered
  11. washwashed with MeOH
  12. customdried on high vacuum

출처 및 근거

ORD 기록
ord-5beaacc8d00b49c09962762f39e5ff26
출처 데이터셋
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08093239B2

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