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Acetonitrile → HCID 67492224, compound

HRID 493165
Notes
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Reaction equation

HRID 493165 reaction equation
[N+:1]([CH2:4][CH2:5][C:6]1[NH:7][CH:8]=[CH:9][CH:10]=1)([O-:3])=[O:2].[O:11]=[C:12]([CH:14]=[C:15]([CH3:17])[CH3:16])[CH3:13].[CH2:18]1[CH2:28][CH2:27]N2[C:21](=NCCC2)[CH2:20][CH2:19]1.[CH3:29]C#N>C(OCC)(=O)C>[CH3:29][C:21]1[CH:20]=[CH:19][C:18]([C:10]2[CH:9]=[CH:8][NH:7][C:6]=2[CH2:5][CH:4]([N+:1]([O-:3])=[O:2])[C:15]([CH3:17])([CH3:16])[CH2:14][C:12](=[O:11])[CH3:13])=[CH:28][CH:27]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 4

HCID 6342AcetonitrileHCID 8858Mesityl oxideHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 10534737nitroethyl pyrrole

Product 1

HCID 67492224HCID 67492224, compoundYield 74%

Reagents, catalysts & solvents 1

HCID 8857
Ethyl Acetate
Solvent

Procedure

Following a standard procedure (Ptaszek et al., supra), a mixture of 3 (460 mg, 2.00 mmol) and mesityl oxide (458 μL, 4.00 mmol) in CH3CN (4.0 mL) was treated with DBU (897 μL, 6.00 mmol). The reaction mixture was stirred for 24 h at room temperature, diluted with ethyl acetate (15.0 mL) and washed with water and brine. The organic layer was dried (Na2SO4) and concentrated. Excess mesityl oxide was removed under high vacuum. The resulting oil was chromatographed [ethyl acetate/hexanes (1:2)] to afford a light brown oil (486 mg, 74%): 1H NMR δ 1.08 (s, 3H), 1.19 (s, 3H), 2.10 (s, 3H), 2.37 (s, 3H), 2.37, 2.55 (AB, 2J=17.6 Hz, 2H), 3.21 (ABX, 3J=2.6 Hz, 2J=15.6 Hz, 1H), 3.38 (ABX, 3J=11.6 Hz, 2J=15.6 Hz, 1H), 5.18 (ABX, 3J=2.6 Hz, 3J=11.6 Hz, 1H), 6.22-6.24 (m, 1H), 6.67-6.69 (m, 1H), 7.20 (d, J=8.0 Hz, 2H), 7.24 (d, J=8.0 Hz, 2H), 8.05-8.20 (br, 1H).

Workup

  1. washwashed with water and brine
  2. dry with materialThe organic layer was dried (Na2SO4)
  3. concentrationconcentrated
  4. customExcess mesityl oxide was removed under high vacuum
  5. customThe resulting oil was chromatographed [ethyl acetate/hexanes (1:2)]

Sources & evidence

ORD record
ord-a1e27d4aa00e486a8a3fd08d9b47ab1a
Source dataset
uspto-grants-2009_05
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07534807B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes