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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
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1822705
[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]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

6

Edukt 4

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

Produkt 1

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

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 19096565Water ethanolLösungsmittel

Reaktionsbedingungen

Temperatur
80 °C

Versuchsvorschrift

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.

Aufarbeitung

  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)

Quellen und Nachweise

ORD-Eintrag
ord-b70d071374f547f7aaa360e3a57c5e80
Quelldatensatz
uspto-grants-2006_05
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US07037908B2

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