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Sodium Carbonate → 5-Ethoxycarbonylmethyl-3-(4-fluoro-2-methanesulfonyl-phenyl)-2-methyl-2,5-dihydro-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester

HRID 1822705
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HRID 1822705 반응식
[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([S:10]([CH3:13])(=[O:12])=[O:11])[CH:3]=1.Cl.[CH3:15][NH:16][OH:17].C(=O)([O-])[O-].[Na+].[Na+].[C:24]([C:31]([O:33][CH2:34][CH3:35])=[O:32])#[C:25][C:26]([O:28][CH2:29][CH3:30])=[O:27]>O.C(O)C>[CH2:34]([O:33][C:31]([C:24]1([CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27])[O:17][N:16]([CH3:15])[C:6]([C:5]2[CH:8]=[CH:9][C:2]([F:1])=[CH:3][C:4]=2[S:10]([CH3:13])(=[O:12])=[O:11])=[N:7]1)=[O:32])[CH3:35]
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참가 물질

6

반응물 4

HCID 10340Sodium CarbonateHCID 69803Diethyl acetylenedicarboxylateHCID 77906N-methylhydroxylamine hydrochlorideHCID 167539464-Fluoro-2-(methylsulfonyl)benzonitrile

생성물 1

HCID 696379205-Ethoxycarbonylmethyl-3-(4-fluoro-2-methanesulfonyl-phenyl)-2-methyl-2,5-dihydro-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester수율 64%

시약·촉매·용매

1
HCID 19096565Water ethanol용매

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온도
80 °C

실험 절차

To a stirred suspension of 4-fluoro-2-(methylsulfonyl)benzonitrile (prepared according to the procedure described in Anthonyl, N. J. et al PCT Appl. WO 02/30931, 2002) (2.2 g, 11 mmol) and N-methylhydroxylamine hydrochloride (1.66 g, 20 mmol) in 1:1 water/ethanol (40 mL) was added sodium carbonate (1.06 g, 10 mmol) in small portions and the resulting mixture stirred at 80° C. for 3 h. The reaction mixture was concentrated and the residue was re-dissolved into 1:1 water :ethanol (50 mL). To this solution was added diethyl acetylene-dicarboxylate (1.92 mL, 12 mmol) and the resulting mixture stirred for 30 min at room temperature. The reaction mixture was then taken-up into ethyl acetate (150 mL), washed successively with water and brine (50 mL each), dried (MgSO4), filtered and concentrated to give yellow oil. The crude product was purified on silica gel column (3:7 to 2:3 ethyl acetate/hexanes) to afford the title product as a white solid (2.9122 g, 64% yield). 1HNMR (500 MHz, CDCl3) δ: 7.89 (1H, dd, J=8.09, 2.59 Hz), 7.62 (1H, dd, J=8.39, 5.04 Hz), 7.40 (1H, td, J=8.24, 2.44 Hz), 4.35–4.26 (2H, m), 4.19–4.13 (2H, m), 3.40 (3H, s), 3.38 (1H, d, J=16.17 Hz), 3.15 (1H, d, J=16.17 Hz), 3.02 (3H, s), 1.36–1.30 (3H, m), 1.27–1.23 (3H, m). HRMS (ESI) calcd for C17H22FN2O7S (M+H): 417.1132; found: 417.1116.

후처리

  1. customprepared
  2. concentrationThe reaction mixture was concentrated
  3. dissolutionthe residue was re-dissolved into 1:1 water
  4. stirringthe resulting mixture stirred for 30 min at room temperature
  5. washtaken-up into ethyl acetate (150 mL), washed successively with water and brine (50 mL each)
  6. dry with materialdried (MgSO4)
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customto give yellow oil
  10. customThe crude product was purified on silica gel column (3:7 to 2:3 ethyl acetate/hexanes)

출처 및 근거

ORD 기록
ord-b70d071374f547f7aaa360e3a57c5e80
출처 데이터셋
uspto-grants-2006_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07037908B2

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