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

Acetyl chloride → 5-{[(3S)-1-acetyl-3-pyrrolidinyl]methyl}-4-(4-bromophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

HRID 525240
노트
인쇄 미리보기

반응식

HRID 525240 반응식
Cl.[Br:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[C:13]([CH2:14][C@@H:15]3[CH2:19][CH2:18][NH:17][CH2:16]3)=[N:12][NH:11][C:10]2=[O:20])=[CH:5][CH:4]=1.C(N(CC)C(C)C)(C)C.[C:30]([Cl:33])(=[O:32])[CH3:31]>ClCCl>[C:30]([Cl:33])(=[O:32])[CH3:31].[C:30]([N:17]1[CH2:18][CH2:19][C@@H:15]([CH2:14][C:13]2[N:9]([C:6]3[CH:7]=[CH:8][C:3]([Br:2])=[CH:4][CH:5]=3)[C:10](=[O:20])[NH:11][N:12]=2)[CH2:16]1)(=[O:32])[CH3:31]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 3

HCID 6367Acetyl chloride2회HCID 81531DiisopropylethylamineHCID 673774324-(4-bromophenyl)-5-[(3S)-3-pyrrolidinylmethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one Hydrochloride

생성물 2

HCID 6367Acetyl chlorideHCID 673757745-{[(3S)-1-acetyl-3-pyrrolidinyl]methyl}-4-(4-bromophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one수율 101.1%

시약·촉매·용매

1
HCID 6344Dichloromethane용매4회

실험 절차

In 4 mL screwcap vial was placed 4-(4-bromophenyl)-5-[(3S)-3-pyrrolidinylmethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride (0.417 mmol) and 1 mL dichloromethane. N,N-Diisopropylethylamine (1.374 mmol) was added. The vial contents were stirred for 1 min. In a separate vial, acetyl chloride (0.417 mmol) was diluted with 1 mL dichloromethane and added to the prior solution dropwise via pipette. The vial was capped and the reaction was stirred at room temperature overnight. Analysis by LCMS displayed the reaction had only progressed to 70% completion. A solution of acetyl chloride (0.050 mL) in 1 mL dichloromethane was prepared and 0.100 mL of this solution was added to the reaction. After 1 h, the reaction had progressed to 90% completion via LCMS analysis. Another 0.100 mL of the acetyl chloride solution in dichloromethane was added to the reaction. After 1 h, LCMS analysis displayed the reaction was complete. The solution was washed with saturated aq NH4Cl. The organic layer was separated, dried over sodium sulfate, filtered, and concentrated in vacuo. Purification of the residue by silica gel chromatography (0-20% methanol:ethyl acetate) afforded the title compound (77 mg, 50% yield). MS(ES)+ m/e 365.0, 366.7 [M+H]+.

후처리

  1. additionadded to the prior solution dropwise via pipette
  2. customThe vial was capped
  3. stirringthe reaction was stirred at room temperature overnight
  4. waitAfter 1 h
  5. waitAfter 1 h
  6. washThe solution was washed with saturated aq NH4Cl
  7. customThe organic layer was separated
  8. dry with materialdried over sodium sulfate
  9. filtrationfiltered
  10. concentrationconcentrated in vacuo
  11. customPurification of the residue by silica gel chromatography (0-20% methanol:ethyl acetate)

출처 및 근거

ORD 기록
ord-a11a972466cf492aac33a99c75c92a9f
출처 데이터셋
uspto-grants-2016_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09340529B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트