홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Hydrochloric Acid → HCID 178468175, 화합물

HRID 1047365
노트
인쇄 미리보기

반응식

HRID 1047365 반응식
[CH:1](NC(C)C)(C)C.C([Li])CCC.[N+:13]([C:16]1[CH:21]=[CH:20][C:19]([NH:22][C@H:23]2[CH2:28][CH2:27][C@H:26]([O:29][CH2:30][C:31]([N:33]3[CH2:38][CH2:37][N:36]([C:39]4[CH:44]=[CH:43][C:42]([C:45]([F:48])([F:47])[F:46])=[CH:41][CH:40]=4)[CH2:35][CH2:34]3)=[O:32])[CH2:25][CH2:24]2)=[CH:18][C:17]=1[C:49]([F:52])([F:51])[F:50])([O-:15])=[O:14].C([N-]C(C)C)(C)C.[Li+].CI.[Cl-].[NH4+].Cl>O1CCCC1>[N+:13]([C:16]1[CH:21]=[CH:20][C:19]([NH:22][C@H:23]2[CH2:28][CH2:27][C@H:26]([O:29][CH:30]([CH3:1])[C:31]([N:33]3[CH2:34][CH2:35][N:36]([C:39]4[CH:44]=[CH:43][C:42]([C:45]([F:46])([F:47])[F:48])=[CH:41][CH:40]=4)[CH2:37][CH2:38]3)=[O:32])[CH2:25][CH2:24]2)=[CH:18][C:17]=1[C:49]([F:52])([F:51])[F:50])([O-:15])=[O:14]
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 7

HCID 313Hydrochloric AcidHCID 6328Methyl iodideHCID 7912DiisopropylamineHCID 25517Ammonium ChlorideHCID 2724682Lithium diisopropylamideHCID 178418339ButyllithiumHCID 178521456HCID 178521456, 화합물

생성물 1

HCID 178468175HCID 178468175, 화합물수율 52%

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매2회

반응 조건

온도
-35 °C

실험 절차

To a solution of diisopropylamine (0.28 mL, 2.0 mmol) in dry tetrahydrofuran (3 mL) at 5° C. was added n-butyllithium (2.5 M solution in hexanes, 1 mL, 2.5 mmol). The resulting mixture was allowed to stir for 30 min. Meanwhile, 2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone (287 mg, 0.5 mmol, prepared in accordance with Example 11) was dissolved in dry tetrahydrofuran (2 mL). The solution was then cooled to −35° C. To the cooled solution was added an aliquot from the freshly prepared lithium diisopropylamide solution (1.8 mL). Stirring was continued for another 30 min. Methyliodide (37 μL, 0.6 mmol) was then added, and the mixture was allowed to attain −10° C. over 1 hr. Saturated ammonium chloride solution was then added (3 mL), and the mixture warmed to room temperature and acidified to a pH of 3 with 1 N HCl. The aqueous solution was then extracted with ethyl acetate (2×15 mL), and the combined organic layers were washed with brine (2×5 mL), dried over magnesium sulfate, and concentrated. Purification by column chromatography (Ethyl acetate/cyclohexanes, 4:1) afforded the desired product as an orange solid (152 mg, 52% yield). The structure was confirmed using Protocol I-B. Calculated mass=589; observed mass=589; HPLC retention time=5.82 min.

후처리

  1. stirringStirring
  2. waitwas continued for another 30 min
  3. waitto attain −10° C. over 1 hr
  4. temperaturethe mixture warmed to room temperature
  5. extractionThe aqueous solution was then extracted with ethyl acetate (2×15 mL)
  6. washthe combined organic layers were washed with brine (2×5 mL)
  7. dry with materialdried over magnesium sulfate
  8. concentrationconcentrated
  9. customPurification by column chromatography (Ethyl acetate/cyclohexanes, 4:1)

출처 및 근거

ORD 기록
ord-3f6913fbaecf423fa46f595089687c17
출처 데이터셋
uspto-grants-2013_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08569495B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트