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

Sodium Carbonate → 2-(9,9-dimethyl-9H-fluoren-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)-1H-imidazole

HRID 1429116
노트
인쇄 미리보기

반응식

HRID 1429116 반응식
I[C:2]1[N:3]([CH3:13])[CH:4]=[C:5]([C:7]2[S:8][C:9]([CH3:12])=[CH:10][CH:11]=2)[N:6]=1.[CH3:14][C:15]1([CH3:31])[C:27]2[CH:26]=[C:25](B(O)O)[CH:24]=[CH:23][C:22]=2[C:21]2[C:16]1=[CH:17][CH:18]=[CH:19][CH:20]=2.C([O-])([O-])=O.[Na+].[Na+]>O.CN(C=O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH3:14][C:15]1([CH3:31])[C:16]2[CH:17]=[C:18]([C:2]3[N:3]([CH3:13])[CH:4]=[C:5]([C:7]4[S:8][C:9]([CH3:12])=[CH:10][CH:11]=4)[N:6]=3)[CH:19]=[CH:20][C:21]=2[C:22]2[C:27]1=[CH:26][CH:25]=[CH:24][CH:23]=2
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 3

HCID 10340Sodium CarbonateHCID 22348454(9,9-Dimethyl-9H-fluoren-2-yl)boronic acidHCID 675118002-Iodo-1-methyl-4-(5-methylthiophen-2-yl)-1H-imidazole

생성물 1

HCID 675112242-(9,9-dimethyl-9H-fluoren-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)-1H-imidazole수율 77.2%

시약·촉매·용매 3

HCID 178418397
HCID 178418397, 화합물
촉매
HCID 962Water용매
HCID 6228Dimethylformamide용매

실험 절차

A mixture of 2-iodo-1-methyl-4-(5-methylthiophen-2-yl)-1H-imidazole 6 (1.26 g, 4.16 mmol), (9,9-dimethyl-9H-fluoren-2-yl)boronic acid (1.19 g, 5.00 mmol), Na2CO3 (2.20 g, 20.8 mmol) in H2O (10 mL) and DMF (40 mL) was degassed (N2 bubbling). Pd(PPh3)4 (120 mg, 0.10 mmol) was added and the mixture was heated to reflux for 2 h. The mixture was allowed to cool to room temperature and concentrated. The mixture was filtered through Celite washing with CH2Cl2 and the combined filtrate and washings were concentrated. The residue was taken up in CH2Cl2 and H2O and the organic phase was separated. The aqueous phase was re-extracted (CH2Cl2) and the combined organics were washed (saturated aqueous NaCl), dried (MgSO4), filtered and concentrated to give a residue. The residue was purified by flash chromatography (EtOAc/hexanes 5:95 then 10:90 then 12:88) to give 2-(9,9-dimethyl-9H-fluoren-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)-1H-imidazole 9 (1.19 g, 76%) as a colourless solid. A portion of this material was further purified by, firstly, recrystallisation (EtOAc/hexanes) and, secondly, by sublimation (180° C., 10−6 mBar): m.p. 188-191° C. (DSC)1H NMR (CDCl3, 400 MHz) δ1.53 (s, 6H), 2.50 (d, J=0.6 Hz, 3H), 3.76 (s, 3H), 6.68-6.71 (m, 1H), 7.11 (s, 1H), 7.13-7.19 (m, 1H), 7.32-7.40 (m, 2H), 7.43-7.49 (m, 1H), 7.58 (dd, J 1.4, 8.0 Hz, 1H), 7.73-7.81 (m, 3H); 13C NMR (CDCl3, 100 MHz) δ15.3, 27.1, 34.6, 47.0, 117.1, 119.8, 120.3, 122.1, 122.7, 123.6, 125.6, 127.0, 127.7, 137.8, 138.5, 139.9, 148.3, 153.9, 154.0; HRMS (EI) m/z 370.1490 C24H22N2S [M]+. requires 370.1498.

후처리

  1. customwas degassed (N2 bubbling)
  2. temperaturethe mixture was heated
  3. temperatureto reflux for 2 h
  4. concentrationconcentrated
  5. filtrationThe mixture was filtered through Celite
  6. washwashing with CH2Cl2
  7. concentrationthe combined filtrate and washings were concentrated
  8. customH2O and the organic phase was separated
  9. extractionThe aqueous phase was re-extracted (CH2Cl2)
  10. washthe combined organics were washed (saturated aqueous NaCl)
  11. dry with materialdried (MgSO4)
  12. filtrationfiltered
  13. concentrationconcentrated
  14. customto give a residue
  15. customThe residue was purified by flash chromatography (EtOAc/hexanes 5:95

출처 및 근거

ORD 기록
ord-79803d8eb2994cfba793b58e243889ed
출처 데이터셋
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08937303B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트