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

1,2-Diaminocyclohexane, trans- → 1-(pyridin-4-yl)-5,7,8,9-tetrahydro-1H-spiro[cyclohepta[f]indazole-6,2'-[1,3]dioxolane]

HRID 718818
노트
인쇄 미리보기

반응식

HRID 718818 반응식
[O:1]1[CH2:5][CH2:4][O:3][C:2]21[CH2:18][C:10]1[CH:11]=[C:12]3[C:16](=[CH:17][C:9]=1[CH2:8][CH2:7][CH2:6]2)[NH:15][N:14]=[CH:13]3.P([O-])([O-])([O-])=O.[K+].[K+].[K+].[C@@H]1(N)[CH2:32][CH2:31][CH2:30][CH2:29][C@H:28]1[NH2:33].IC1C=CN=CC=1>[Cu]I.O1CCOCC1>[N:33]1[CH:32]=[CH:31][C:30]([N:15]2[C:16]3[C:12](=[CH:11][C:10]4[CH2:18][C:2]5([O:1][CH2:5][CH2:4][O:3]5)[CH2:6][CH2:7][CH2:8][C:9]=4[CH:17]=3)[CH:13]=[N:14]2)=[CH:29][CH:28]=1
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 438061,2-Diaminocyclohexane, trans-HCID 62657Potassium Phosphate, TribasicHCID 6094924-IodopyridineHCID 867224285,7,8,9-Tetrahydro-1H-spiro[cyclohepta[f]indazole-6,2'-[1,3]dioxolane]

생성물 1

HCID 867224271-(pyridin-4-yl)-5,7,8,9-tetrahydro-1H-spiro[cyclohepta[f]indazole-6,2'-[1,3]dioxolane]수율 427.2%

시약·촉매·용매 2

HCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)촉매HCID 312751,4-Dioxane용매

반응 조건

온도
105 °C

실험 절차

5,7,8,9-Tetrahydro-1H-spiro[cyclohepta[f]indazole-6,2′-[1,3]dioxolane] (28.283 g, 116 mmol), potassium phosphate (49.2 g, 232 mmol), copper(I) iodide (2.205 g, 11.58 mmol) and (1R,2R)-cyclohexane-1,2-diamine (2.64 g, 23.16 mmol) were added to a round bottomed flask, followed by the addition of 1,4-dioxane (300 mL). 4-Iodopyridine (35.6 g, 174 mmol) was added and the mixture was heated to about 105° C. for about 8 h. The reaction was cooled to rt and filtered. The filter cake was rinsed with excess EtOAc. The filtrate was washed with sat. a.q NH4Cl (100 mL) followed by brine (100 mL), dried over MgSO4, filtered and concentrated in vacuo to about ¼ the original volume. The resulting solids were collected by filtration to provide a first crop of product. The mother liquor was fully concentrated and then taken into DCM and sonicated to provide additional solids, which were collected by filtration to provide an additional crop of product. The filtrate was then purified on silica gel (120 g) eluting with a gradient of 10-100% EtOAc/DCM. The product containing fractions were concentrated in vacuo then combined with the previous collections to provide 1-(pyridin-4-yl)-5,7,8,9-tetrahydro-1H-spiro[cyclohepta[f]indazole-6,2′-[1,3]dioxolane] (82, R1=4-Pyridyl), (31.8 g, 85%); LC/MS, method 3, Rt=1.98 min, MS m/z 322 (M+H)+, 1H NMR (400 MHz, DMSO) δ 8.72-8.66 (m, 2H), 8.38-8.36 (m, 1H), 7.94-7.86 (m, 3H), 7.64 (s, 1H), 4.11-3.86 (m, 2H), 3.87-3.80 (m, 2H), 3.15 (s, 2H), 3.02-2.96 (m, 2H), 1.95-1.83 (m, 2H), 1.76-1.60 (m, 2H).

후처리

  1. temperatureThe reaction was cooled to rt
  2. filtrationfiltered
  3. washThe filter cake was rinsed with excess EtOAc
  4. washThe filtrate was washed with sat. a.q NH4Cl (100 mL)
  5. dry with materialdried over MgSO4
  6. filtrationfiltered
  7. concentrationconcentrated in vacuo
  8. filtrationThe resulting solids were collected by filtration
  9. customto provide a first crop of product
  10. concentrationThe mother liquor was fully concentrated
  11. customsonicated
  12. customto provide additional solids, which
  13. filtrationwere collected by filtration
  14. customto provide an additional crop of product
  15. customThe filtrate was then purified on silica gel (120 g)
  16. washeluting with a gradient of 10-100% EtOAc/DCM
  17. additionThe product containing fractions
  18. concentrationwere concentrated in vacuo

출처 및 근거

ORD 기록
ord-02ede54980d045eeb1e86ef833540efc
출처 데이터셋
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09193744B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트