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[ CAS No. 886498-07-3 ]

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Chemical Structure| 886498-07-3
Chemical Structure| 886498-07-3
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Product Details of [ 886498-07-3 ]

CAS No. :886498-07-3 MDL No. :MFCD04116040
Formula : C8H4BrF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :269.02 g/mol Pubchem ID :5006711
Synonyms :

Safety of [ 886498-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 886498-07-3 ]

  • Downstream synthetic route of [ 886498-07-3 ]

[ 886498-07-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 886498-07-3 ]
  • [ 7743-29-5 ]
  • C19H13BrF3NO3 [ No CAS ]
  • C19H13BrF3NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;18-crown-6 ether; In toluene;Reflux; Heating; Inert atmosphere; Synthesis of 2a and 2b:A mixture of phosphonium salt 12 (5.24 g, 9.88 mmol), la (or lb) (2.65 g, 9.88 mmol), K2CO3 (1.36 g, 9.88 mmol), and 18-crown-6 (catalytic amount) in toluene (50 mL) was heated at reflux under argon overnight. Upon completion, the mixture was cooled to rt and water was added. The aqueous layer was extracted with ethyl acetate (3 x 75 mL) and the combined organics were dried over Na2S04 and then concentrated. The residue was purified by silica gel chromatography (2: 1 heptane/ethyl acetate). Compound 2a was isolated cleanly as mixture of E and Z isomers (3.78 g, 87% yield).
  • 2
  • [ 886498-07-3 ]
  • [ 1610379-49-1 ]
  • 3
  • [ 886498-07-3 ]
  • [ 1610379-50-4 ]
  • 4
  • [ 886498-07-3 ]
  • [ 107-21-1 ]
  • [ 1610379-48-0 ]
YieldReaction ConditionsOperation in experiment
54% With toluene-4-sulfonic acid; In toluene; for 3h;Reflux; Dean-Stark; A solution of <strong>[886498-07-3]3-bromo-5-trifluoromethoxybenzaldehyde</strong> (20, 2.00 g, 7.43 mmol), ethylene glycol (2.31 g, 37.2 mmol), para-toluenesulfonic acid (50 mg, 0.26 mmol) in anhydrous toluene (50 mL) was refluxed using a Dean-Stark apparatus for 3 h. The solution was concentrated and the product purified by silica gel chromatography eluting with 0-10% EtOAc in hexanes to afford the title compound (1.25 g, 54%) as a clear, colorless oil: 1H NMR (500 MHz, CDCl3) delta 7.57 (t, J=1.5 Hz, 1H), 7.37 (s, 1H), 7.28 (s, 1H), 5.79 (s, 1H), 4.12-4.01 (m, 4H).
  • 5
  • [ 886498-07-3 ]
  • 6-methoxy-5-morpholino-2,3-dihydro-1H-inden-1-one [ No CAS ]
  • (E)-2-(3-bromo-5-(trifluoromethoxy)benzylidene)-6-methoxy-5-morpholino-2,3-dihydro-1H-inden-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In toluene; at 120℃; for 6h; To a solution of compound 13 (150 mg, 0.607 mmol) in toluene 15 mL was added <strong>[886498-07-3]3-bromo-5-(trifluoromethoxy)benzaldehyde</strong> 29 (115.4 mg, 0.607 mmol). PTSA (230.9 mg, 1.214 mmol) was added to the reaction mixture, then stirred at 120 C. for 6 h. The reaction mixture was diluted with ethyl acetate and washed with water (3×25 mL). The organic layer was dried over sodium sulphate and concentrated to get the crude compound (E)-2-(3-bromo-5-(trifluoromethoxy)benzylidene)-6-methoxy-5-morpholino-2,3-dihydro-1H-inden-1-one 30, which was purified through flash chromatography by using 100-200 mesh silica gel. Compound 30 was eluted at 25% ethyl acetate in hexane to afford a yellow coloured solid. To 30 (45 mg, 0.107 mmol), dissolved in methanol 20 mL, was added Pd/C 20 mg and stirred under hydrogen balloon for 6 h. The reaction was filtered through celite bed and washed with excess methanol. The organic layer was concentrated to get the crude des-brominated compound 31. The crude 31 was purified by flash chromatography using 100-200 mesh silica gel. Compound 31 was eluted as des-brominated compound at 25% ethyl acetate in hexane as half white coloured solid compound 6-methoxy-5-morpholino-2-(3-(trifluoromethoxy)benzyl)-2,3-dihydro-1H-inden-1-one 31
  • 6
  • [ 1071-46-1 ]
  • [ 886498-07-3 ]
  • [ 76-05-1 ]
  • ethyl 3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoate trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% Step 1 (0274) Preparation of racemic ethyl 3-amino-3-[ 3-bromo-5-( trifluoromethoxyjphenyl Jpropanoate (0275) (0276) A solution of a mixture of <strong>[886498-07-3]3-bromo-5-(trifluoromethoxy)benzaldehyde</strong> (1.05 g, 3.90 mmol) mono-ethyl malonate (1.31 g, 9.91 mmol) and ammonium acetate (1.68 g, 21.79 mmol) in absolute ethanol (25 mL) was heated at 80 C for 5 h to give a colorless solution. The reaction mixture was cooled to room temperature and the solvent was evaporated in- vacuo to give a colorless viscous liquid. The residue was partitioned between aqueous saturated NaHCC solution (50 mL) and ethyl acetate (50 mL), the organic layer was removed, dried over anhydrous sodium sulfate, filtered and evaporated in-vacuo to give a pale yellow viscous liquid (1.40 g). LC-MS analysis of the crude product shows the desired product's mass: m/z 356 (79BrM+H), m/z 358 (81BrM+H), m/z 378 (79BrM+Na), and m/z 380 (81BrM+Na); Calculated for Ci2Hi3BrF3N03: 356.14. LC-MS also shows the byproduct: (E)- ethyl 3-(3-bromo-5-(trifluoromethoxy)phenyl)acrylate's mass: m/z 339 (79BrM+H), and m/z 341 (81BrM+H); Calculated for Ci2HioBrF303: 339.11. To a solution of the crude residue in absolute ethanol (2 mL) was added a 2.0 M solution of HC1 in diethyl ether (15.0 mL) and the reaction mixture was stirred at room temperature for 30 min to give a pale yellow solution. The residue after evaporation of the solvents was partitioned between water (25 mL) and dichloromethane (25 mL). The organic and the aqueous layers were separated. The aqueous layer was evaporated in-vacuo to afford a colorless gummy residue. The residue was purified by reverse-phase preparative HPLC with a gradient 10-70% CH3CN in water containing 0.05% TFA. The pure fractions mixture was evaporated in-vacuo to afford the desired product as a colorless crystalline solid (442.5 mg, yield 31%). LC/MS analysis of the product shows the desired product's mass: m/z 356 (79BrM+H), m/z 358 (81BrM+H), m/z 378 (79BrM+Na), and m/z 380 (81BrM+Na); Calculated for Ci2Hi3BrF3N03: 356.14.
  • 7
  • [ 1071-46-1 ]
  • [ 886498-07-3 ]
  • ethyl 3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoate [ No CAS ]
  • (E)-ethyl 3-(3-bromo-5-(trifluoromethoxy)phenyl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; In ethanol; at 80℃; for 5h;Inert atmosphere; Step 1 (0274) Preparation of racemic ethyl 3-amino-3-[ 3-bromo-5-( trifluoromethoxyjphenyl Jpropanoate (0275) (0276) A solution of a mixture of <strong>[886498-07-3]3-bromo-5-(trifluoromethoxy)benzaldehyde</strong> (1.05 g, 3.90 mmol) mono-ethyl malonate (1.31 g, 9.91 mmol) and ammonium acetate (1.68 g, 21.79 mmol) in absolute ethanol (25 mL) was heated at 80 C for 5 h to give a colorless solution. The reaction mixture was cooled to room temperature and the solvent was evaporated in- vacuo to give a colorless viscous liquid. The residue was partitioned between aqueous saturated NaHCC solution (50 mL) and ethyl acetate (50 mL), the organic layer was removed, dried over anhydrous sodium sulfate, filtered and evaporated in-vacuo to give a pale yellow viscous liquid (1.40 g). LC-MS analysis of the crude product shows the desired product's mass: m/z 356 (79BrM+H), m/z 358 (81BrM+H), m/z 378 (79BrM+Na), and m/z 380 (81BrM+Na); Calculated for Ci2Hi3BrF3N03: 356.14. LC-MS also shows the byproduct: (E)- ethyl 3-(3-bromo-5-(trifluoromethoxy)phenyl)acrylate's mass: m/z 339 (79BrM+H), and m/z 341 (81BrM+H); Calculated for Ci2HioBrF303: 339.11. To a solution of the crude residue in absolute ethanol (2 mL) was added a 2.0 M solution of HC1 in diethyl ether (15.0 mL) and the reaction mixture was stirred at room temperature for 30 min to give a pale yellow solution. The residue after evaporation of the solvents was partitioned between water (25 mL) and dichloromethane (25 mL). The organic and the aqueous layers were separated. The aqueous layer was evaporated in-vacuo to afford a colorless gummy residue. The residue was purified by reverse-phase preparative HPLC with a gradient 10-70% CH3CN in water containing 0.05% TFA. The pure fractions mixture was evaporated in-vacuo to afford the desired product as a colorless crystalline solid (442.5 mg, yield 31%). LC/MS analysis of the product shows the desired product's mass: m/z 356 (79BrM+H), m/z 358 (81BrM+H), m/z 378 (79BrM+Na), and m/z 380 (81BrM+Na); Calculated for Ci2Hi3BrF3N03: 356.14.
  • 8
  • [ 886498-07-3 ]
  • ethyl 3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoate hydrochloride [ No CAS ]
  • 9
  • [ 886498-07-3 ]
  • (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid trifluoroacetate [ No CAS ]
  • 10
  • [ 886498-07-3 ]
  • ethyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoate hydrochloride [ No CAS ]
  • 11
  • [ 886498-07-3 ]
  • ethyl (3S)3-(3-bromo-5-(trifluoromethoxy)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoate [ No CAS ]
  • 12
  • [ 886498-07-3 ]
  • (3S)-3-(3-bromo-5-(trifluoromethoxy)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid [ No CAS ]
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