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Iodine → 3-iodo-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole

HRID 245814
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HRID 245814 반응식
[CH3:1][C:2]1([CH3:11])[CH2:10][CH2:9][C:8]2[NH:7][N:6]=[CH:5][C:4]=2[CH2:3]1.[I:12]I.[OH-].[K+]>CN(C=O)C>[I:12][C:5]1[C:4]2[CH2:3][C:2]([CH3:11])([CH3:1])[CH2:10][CH2:9][C:8]=2[NH:7][N:6]=1
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참가 물질

5

반응물 3

HCID 807Iodine2회HCID 14797Potassium Hydroxide2회HCID 894210185,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole

생성물 1

HCID 712802653-iodo-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole수율 70.1%

시약·촉매·용매 1

HCID 6228Dimethylformamide용매

실험 절차

In a round-bottomed flask, 5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole (0.50 g, 3.33 mmol) was dissolved in DMF (7 mL). Iodine (1.69 g, 6.66 mmol) was added followed by potassium hydroxide (723 mg, 12.9 mmol). The dark reaction mixture was stirred at room temperature for 1.25 h. Additional iodine (1.69 g, 6.66 mmol) and potassium hydroxide (723 mg, 12.9 mmol) were added and the dark brown reaction mixture was stirred at room temperature for 1.5 h. The reaction was quenched with 10% aqueous NaHSO3 solution and extracted with diethyl ether (2×). The combined organic layers were washed twice with water and once with brine then dried over sodium sulfate, filtered and concentrated. The residue was absorbed on silica gel and chromatographed with EtOAc/Hexanes (gradient 0-20% EtOAc) to give 645 mg (70%) of 3-iodo-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole as a white solid. 1H NMR (CDCl3, 300 MHz): δ (ppm) 2.66 (t, J=6.6 Hz, 2H), 2.14 (s, 2H), 1.59 (t, J=6.4 Hz, 2H), 1.01 (s, 6H).

후처리

  1. customThe dark reaction mixture
  2. stirringthe dark brown reaction mixture was stirred at room temperature for 1.5 h
  3. customThe reaction was quenched with 10% aqueous NaHSO3 solution
  4. extractionextracted with diethyl ether (2×)
  5. washThe combined organic layers were washed twice with water and once with brine
  6. dry with materialthen dried over sodium sulfate
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customThe residue was absorbed on silica gel
  10. customchromatographed with EtOAc/Hexanes (gradient 0-20% EtOAc)

출처 및 근거

ORD 기록
ord-12ead5a87c54464588b5d5228e5b385f
출처 데이터셋
uspto-grants-2014_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08658646B2

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