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

Trifluoroacetic acid → 4-(2-Chlorophenoxy)piperidine

HRID 895465
노트
인쇄 미리보기

반응식

HRID 895465 반응식
FC(F)(F)C(O)=O.C(OC([N:15]1[CH2:20][CH2:19][CH:18]([O:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=2[Cl:28])[CH2:17][CH2:16]1)=O)(C)(C)C>>[Cl:28][C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=1[O:21][CH:18]1[CH2:19][CH2:20][NH:15][CH2:16][CH2:17]1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

3

반응물 2

HCID 6422Trifluoroacetic acidHCID 16732586Tert-butyl 4-(2-chlorophenoxy)piperidine-1-carboxylate

생성물 1

HCID 38646564-(2-Chlorophenoxy)piperidine

실험 절차

Trifluoroacetic acid (4 mL) was added to crude carbamate 10.6 (1.030 g). After 20 min at rt most of the volatiles were removed in vacuo and 1 M HCl (10 mL) was added, whereupon an oil separated. This was washed with DCM (3×3 mL). The aqueous portion was basified to pH>12 with 5 M NaOH, extracted with DCM (3×4 mL), dried (MgSO4), filtered and concentrated to an oil (10 mg). The initial DCM washing was dried (MgSO4), filtered and concentrated to a pale yellow oil (1.26 g), whose 1H NMR was consistent with being the piperidinium trifluoroacetate. This material, plus the initial collected free base (10 mg) was dissolved in ether (30 mL) and washed with 5 M NaOH (10 mL), 1 M NaOH (2×10 mfL), water (10 mL) and saturated NaCl (2×10 mL), then dried (MgSO4) and filtered. HCl—saturated ether (35 mL) was added and the turbid solution was extracted with 1 M HCl (3×10 mL). The acidic portion was basified with 5 M NaOH, extracted with DCM (3×8 mL) and the organic portion dried (MgSO4), filtered and concentrated to a pale yellow oil (457 mg; 62% from 4-hydroxypiperidine-1-carboxylic acid tert-butyl ester). LC (method B) tR=8.2 min; 1H NMR (200 MHz, CDCl3) δ 7.37 (dd, J=1.6, 8.0 Hz, 1H), 7.19 (ddd, J=1.5, 7.3, 8.6 Hz, 1H), 7.0-6.8 (m, 2H), 4.42 (tt, J=3.9, 3.9 Hz, 1H), 3.18 (ddd, J=4.0, 6.3, 12.0 Hz, 2H), 2.73 (ddd, J=3.7, 8.6, 12.3 Hz, 2H), 2.00 (m, 2H), 1.77 (m, 2H); ESIMS (free base) 212.0/213.9 (100/37) [MH+].

후처리

  1. customAfter 20 min at rt most of the volatiles were removed in vacuo and 1 M HCl (10 mL)
  2. additionwas added, whereupon an oil
  3. customseparated
  4. washThis was washed with DCM (3×3 mL)
  5. extractionextracted with DCM (3×4 mL)
  6. dry with materialdried (MgSO4)
  7. filtrationfiltered
  8. concentrationconcentrated to an oil (10 mg)
  9. dry with materialThe initial DCM washing was dried (MgSO4)
  10. filtrationfiltered
  11. concentrationconcentrated to a pale yellow oil (1.26 g), whose 1H NMR
  12. customThis material, plus the initial collected free base (10 mg)
  13. dissolutionwas dissolved in ether (30 mL)
  14. washwashed with 5 M NaOH (10 mL), 1 M NaOH (2×10 mfL), water (10 mL) and saturated NaCl (2×10 mL)
  15. dry with materialdried (MgSO4)
  16. filtrationfiltered
  17. additionHCl—saturated ether (35 mL) was added
  18. extractionthe turbid solution was extracted with 1 M HCl (3×10 mL)
  19. extractionextracted with DCM (3×8 mL)
  20. dry with materialthe organic portion dried (MgSO4)
  21. filtrationfiltered
  22. concentrationconcentrated to a pale yellow oil (457 mg; 62% from 4-hydroxypiperidine-1-carboxylic acid tert-butyl ester)

출처 및 근거

ORD 기록
ord-b9e978da8515411f9b38861119badc77
출처 데이터셋
uspto-grants-2005_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06916804B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트