HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Reaction

Sodium Carbonate → Ethyl 2-(2-methoxyethyl)-4-(4'-nitro-1,1'-biphenyl-4-yl)-4-oxobutanoate

HRID 9530
Notes
Print preview

Reaction equation

HRID 9530 reaction equation
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:20])[CH2:9][CH:10]([CH2:16][CH2:17][O:18][CH3:19])[C:11]([O:13][CH2:14][CH3:15])=[O:12])=[CH:4][CH:3]=1.[N+:21]([C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1)([O-:23])=[O:22].C(=O)([O-])[O-].[Na+].[Na+]>C1(C)C=CC=CC=1.O1CCOCC1>[CH3:19][O:18][CH2:17][CH2:16][CH:10]([CH2:9][C:8]([C:5]1[CH:6]=[CH:7][C:2]([C:27]2[CH:28]=[CH:29][C:24]([N+:21]([O-:23])=[O:22])=[CH:25][CH:26]=2)=[CH:3][CH:4]=1)=[O:20])[C:11]([O:13][CH2:14][CH3:15])=[O:12]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 3

HCID 10340Sodium CarbonateHCID 27735524-Nitrophenylboronic acidHCID 21985699Ethyl 4-(4-bromophenyl)-2-(2-methoxyethyl)-4-oxobutanoate

Product 1

HCID 21985760Ethyl 2-(2-methoxyethyl)-4-(4'-nitro-1,1'-biphenyl-4-yl)-4-oxobutanoateYield 88%

Reagents, catalysts & solvents 2

HCID 1140Toluene
Solvent
HCID 312751,4-DioxaneSolvent

Conditions

Temperature
85 °C

Procedure

To a 150 mL 3-neck flask fitted with a reflux condenser was added ethyl 4-(4-bromophenyl)-2-(2-methoxyethyl)-4-oxobutanoate (1.06 g, 3.09 mmol) and 4-nitro-phenyl boronic acid (0.62 g, 3.70 mmol) dissolved in toluene (30 mL) and dioxane (8.50 mL), followed by addition of saturated aqueous sodium carbonate solution (8.50 mL). A thin-gauge needle was inserted into the bi-phasic mixture and degassed with argon over 30 minutes, at which point 1,2-bis[(diphenylphosphino) ferrocene] dichloropalladium(II) (0.13 g, 0.15 mmol) was added, followed by an additional 15 minutes of degassing. The reaction mixture was heated at 85° C. for 16 h, and then the resulting dark-colored reaction mixture was allowed to cool, and was diluted with ethyl acetate (75 mL) and saturated aqueous sodium chloride solution (75 mL). The layers were separated, the aqueous layer was extracted twice with ethyl acetate (50 mL), and the combined organic layers were washed with saturated aqueous sodium chloride solution (75 mL), dried over anhydrous magnesium sulfate, and filtered in vacuo through 2 cm Celite®/2 cm silica. The filtrate was concentrated in vacuo, leaving a dark red-brown oil, that was purified by flash chromatography (4:1 hexane/ethyl acetate, then 3:1 hexane/ethyl acetate, then 2:1 hexane/ethyl acetate) to afford ethyl 2-(2-methoxyethyl)-4-(4′-nitro-1,1′-biphenyl-4-yl)-4-oxobutanoate (1.04 g, 88%). LC-MS ret. time 3.38 min, m/z 385.9 (MH+); 1H NMR (300 MHz, CDCl3) δ 1.27 (t, 3H), 1.80–1.95 (m, 1H), 1.95–2.10 (m, 1H), 3.10–3.25 (m, 2H), 3.40–3.58 (m, 3H), 4.17 (q, 2H), 7.67–7.82 (2d, 4H), 8.10 (d, 2H), 8.33 (d, 2H).

Workup

  1. customTo a 150 mL 3-neck flask fitted with a reflux condenser
  2. additionwas added
  3. customof degassing
  4. temperatureto cool
  5. additionwas diluted with ethyl acetate (75 mL) and saturated aqueous sodium chloride solution (75 mL)
  6. customThe layers were separated
  7. extractionthe aqueous layer was extracted twice with ethyl acetate (50 mL)
  8. washthe combined organic layers were washed with saturated aqueous sodium chloride solution (75 mL)
  9. dry with materialdried over anhydrous magnesium sulfate
  10. filtrationfiltered in vacuo through 2 cm Celite®/2 cm silica
  11. concentrationThe filtrate was concentrated in vacuo
  12. customleaving a dark red-brown oil, that
  13. customwas purified by flash chromatography (4:1 hexane/ethyl acetate

Sources & evidence

ORD record
ord-5dcca08f75f24c8a9f19bca88699582c
Source dataset
uspto-grants-2006_08
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07091228B2

Reaction notes

Loading…

On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes