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Water → Methyl 4-(2-aminothiophene-3-carbonyl)benzoate

HRID 1946651
Notes
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Reaction equation

HRID 1946651 reaction equation
C(N(CC)CC)C.[C:8]([CH2:10][C:11]([C:13]1[CH:22]=[CH:21][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:15][CH:14]=1)=[O:12])#[N:9].[S:23]1CC(O)S[CH2:25][CH:24]1O.O>CN(C)C=O.C(O)(=O)C.C(OCC)(=O)C>[NH2:9][C:8]1[S:23][CH:24]=[CH:25][C:10]=1[C:11]([C:13]1[CH:22]=[CH:21][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:15][CH:14]=1)=[O:12]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

8

Reactant 4

HCID 962WaterHCID 8471TriethylamineHCID 983301,4-Dithiane-2,5-diolHCID 736021Methyl 4-(cyanoacetyl)benzoate

Product 1

HCID 59783735Methyl 4-(2-aminothiophene-3-carbonyl)benzoateYield 118.7%

Reagents, catalysts & solvents 3

HCID 176
Acetic Acid
Solvent
HCID 6228DimethylformamideSolvent
HCID 8857Ethyl AcetateSolvent

Conditions

Temperature
60 °C

Procedure

Triethylamine (1.331 mL, 9.55 mmol) was added with stirring to a solution of methyl 4-(2-cyanoacetyl)benzoate (4.85 g, 23.87 mmol) and 1,4-dithiane-2,5-diol (1.817 g, 11.93 mmol) in dimethylformamide (10 mL), to give a yellow solution. After 15 min, the solution was heated to 60° C. for 2 hours and stirred at room temperature overnight. Water (50 mL), ethyl acetate (50 mL), and glacial acetic acid (ca. 1-3 mL) were added to the oily residue until the organic layer became clear. After separation of the organic layer and further extraction of the aqueous layer with ethyl acetate (50 mL), the combined organic layers were washed subsequently with 5% aqueous NaHCO3 and H2O, dried over anhydrous MgSO4. The solvent was removed and the residue was purified via ISCO (0-50% EtOAc/Hexanes; 80 g silica gel column) to afford title compound 491 (3.7 g, 59%) as a yellow solid. MS (m/z): 357.4 (M+H).

Workup

  1. customto give a yellow solution
  2. customAfter separation of the organic layer and further extraction of the aqueous layer with ethyl acetate (50 mL)
  3. washthe combined organic layers were washed subsequently with 5% aqueous NaHCO3 and H2O
  4. dry with materialdried over anhydrous MgSO4
  5. customThe solvent was removed
  6. customthe residue was purified via ISCO (0-50% EtOAc/Hexanes; 80 g silica gel column)

Sources & evidence

ORD record
ord-188fba0a13b84ced9dc200b61fb372c4
Source dataset
uspto-grants-2013_03
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08399452B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes