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Hydrochloric Acid → 4-((1-(tert-butoxycarbonyl)-4-isocyanatopiperidin-4-yl)methyl)-1-tert-butyl-1H-pyrazole-3-carboxylic acid

HRID 537113
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HRID 537113 반응식
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11]([CH2:17][C:18]2[C:19]([C:27]([OH:29])=[O:28])=[N:20][N:21]([C:23]([CH3:26])([CH3:25])[CH3:24])[CH:22]=2)(C(=O)N)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:30](=[O:33])(O)[O-].[Na+].FC(F)(F)C(OC1C(OC(=O)C(F)(F)F)=C(I=O)C=CC=1)=O.Cl.C(#[N:60])C>O>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][C:11]([CH2:17][C:18]2[C:19]([C:27]([OH:29])=[O:28])=[N:20][N:21]([C:23]([CH3:25])([CH3:26])[CH3:24])[CH:22]=2)([N:60]=[C:30]=[O:33])[CH2:12][CH2:13]1)=[O:7])([CH3:4])([CH3:2])[CH3:3]
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참가 물질

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반응물 5

HCID 313Hydrochloric AcidHCID 6342AcetonitrileHCID 516892Sodium BicarbonateHCID 22352379Bis(trifluoroacetoxy) iodosobenzeneHCID 674914864-((1-(tert-butoxycarbonyl)-4-carbamoylpiperidin-4-yl)methyl)-1-tert-butyl-1H-pyrazole-3-carboxylic acid

생성물 1

HCID 86664615
4-((1-(tert-butoxycarbonyl)-4-isocyanatopiperidin-4-yl)methyl)-1-tert-butyl-1H-pyrazole-3-carboxylic acid

시약·촉매·용매 1

HCID 962Water용매

실험 절차

To a suspension of 4-((1-(tert-butoxycarbonyl)-4-carbamoylpiperidin-4-yl)methyl)-1-tert-butyl-1H-pyrazole-3-carboxylic acid (388 mg, 0.95 mmol) in acetonitrile (20 mL) was added sodium bicarbonate (319 mg, 3.80 mmol) and bis(trifluoroacetoxy) iodosobenzene (632 mg, 1.42 mmol). The mixture was stirred 90 minutes at room temperature, diluted with 50 mL water, acidified with 1 N aqueous hydrochloric acid, and then extracted with ethyl acetate (2×50 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated. The resulting residue was purified by flash chromatography (1-10% methanol/dichloromethane, 25 g silica gel) to yield 4-((1-(tert-butoxycarbonyl)-4-isocyanatopiperidin-4-yl)methyl)-1-tert-butyl-1H-pyrazole-3-carboxylic acid (172 mg) as a colorless solid. −APCI (M−H) 405.4; 1H NMR (400 MHz, DMSO-d6, δ): 12.52 (br. s., 1H), 7.82 (s, 1H), 3.83 (br. s., 2H), 3.03 (s, 2H), 2.82 (br. s., 2H), 1.49 (m, 13H), 1.36 (m, 9H).

후처리

  1. extractionextracted with ethyl acetate (2×50 mL)
  2. dry with materialThe combined organic extracts were dried over sodium sulfate
  3. filtrationfiltered
  4. concentrationconcentrated
  5. customThe resulting residue was purified by flash chromatography (1-10% methanol/dichloromethane, 25 g silica gel)

출처 및 근거

ORD 기록
ord-830924a0a8e04f9dbaf5ddd1ba5bed51
출처 데이터셋
uspto-grants-2014_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08859773B2

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