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[ CAS No. 1188032-12-3 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 1188032-12-3
Chemical Structure| 1188032-12-3
Structure of 1188032-12-3 *Storage: {[proInfo.prStorage]}

Quality Control of [ 1188032-12-3 ]

Related Doc. of [ 1188032-12-3 ]

SDS

Product Details of [ 1188032-12-3 ]

CAS No. :1188032-12-3MDL No. :MFCD11110954
Formula : C10H6FNO3 Boiling Point : -
Linear Structure Formula :-InChI Key :UDWKAAPHEXGBGV-UHFFFAOYSA-N
M.W :207.16Pubchem ID :66591590
Synonyms :

Computed Properties of [ 1188032-12-3 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 1188032-12-3 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1188032-12-3 ]

  • Downstream synthetic route of [ 1188032-12-3 ]

[ 1188032-12-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1188032-12-3 ]
  • 2-amino-1-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone hydrochloride [ No CAS ]
  • [ 1232028-36-2 ]
YieldReaction ConditionsOperation in experiment
Example 40 5-(3-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide DIPEA (153 mg, 0.2 mL, 1.18 mmol) followed by HOBT (48 mg, 0.35 mmol) and EDCI (69 mg, 0.35 mmol) were added to a stirred solution of 5-(3-Fluoro-phenyl)-isoxazole-3-carboxylic acid (69.96 mg, 0.34 mmol) (prepared according to a procedure similar to that described in synthesis procedure 3, steps 1-4-b, using 3'-Fluoro-acetophenone (Aldrich, St. Louis, Mo.) as starting material) in DMF (2 mL) at room temperature. After 2 minutes 2-Amino-1-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone hydrochloride salt (prepared according to a procedure similar to that described in synthesis procedure 1, using 5-Fluoro-2-trifluoromethyl-benzoic acid (Aldrich, St. Louis, Mo.) as a starting material) (125 mg, 0.34 mmol) was added and the resulting mixture was stirred at room temperature overnight. Cold water was then added and extracted with ethyl acetate. The organic layer was washed with brine and dried over Na2SO4, concentrated under reduced pressure to afford the residue. The residue obtained was purified by recrystallisation from 10% EtOAc in Hexane to afford 45 mg (57.3%) of 5-(3-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide. LCMS Purity: 92.46%. 1H NMR (DMSO-d6): delta 8.72 (m, 1H), 7.86 (m, 1H), 7.78 (m, 2H), 7.44 (m, 4H), 7.38 (m, 1H), 4.1 (m, 2H), 3.4 (m, 6H), 3.0 (m, 2H).
  • 2
  • [ 1188032-12-3 ]
  • [ 1188375-19-0 ]
  • [ 1188373-28-5 ]
YieldReaction ConditionsOperation in experiment
19.5% Example 130 Synthesis of 5-(3-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-[4-(5-chloro-pyridin-3-yloxy)-piperidin-1-yl]-2-oxo-ethyl}-amide DIPEA (253 mg, 1.96 mmol) was added to a stirred solution <strong>[1188032-12-3]5-(3-fluoro-phenyl)-isoxazole-3-carboxylic acid</strong> (81 mg, 0.39 mmol) (prepared by the method used for the synthesis of Intermediate 25, starting from 3'-fluoroacetophenone) in DMF (2 mL) followed by HOBt (56 mg, 0.41 mmol) and EDCI.HCl (79 mg, 0.41 mmol). After 2 minutes 2-amino-1-[4-(5-Chloro-pyridin-3-yloxy)-piperidin-1-yl]-ethanone hydrochloride (120 mg, 0.38 mmol) (prepared according to Step 1 and 5 of the General Scheme) was added to the reaction mixture and stirring was continued at ambient temperature overnight. The reaction mixture was diluted with cold water, extracted with ethyl acetate, dried over sodium sulfate and concentrated under reduced pressure. Purification by recrystallisation from 1% methanol in ethyl acetate to afford 35 mg (19.5% Yield) of <strong>[1188032-12-3]5-(3-fluoro-phenyl)-isoxazole-3-carboxylic acid</strong> {2-[4-(5-chloro-pyridin-3-yloxy)-piperidin-1-yl]-2-oxo-ethyl}-amide. LC/MS [M+H]+: 459, 100%. 1H NMR (300 MHz, DMSO-d6): delta 8.7 (t, 1H), 8.32 (d, 1H), 8.22 (s, 1H), 7.78 (t, 2H), 7.72 (s, 1H), 7.58 (m, 1H), 7.5 (s, 1H), 7.36 (m, 1H), 4.8 (m, 1H), 4.2 (d, 2H), 3.9 (m, 1H), 3.7 (m, 2H), 3.4 (m, 1H), 3.2 (m, 1H), 2.0 (m, 2H), 1.6 (m, 2H).
  • 3
  • [ 1188032-12-3 ]
  • [ 1188375-16-7 ]
  • [ 1188373-24-1 ]
YieldReaction ConditionsOperation in experiment
59.15% Example 126 Synthesis of 5-(3-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-oxo-2-[4-(3-trifluoromethyl-phenoxy)-piperidin-1-yl]-ethyl}-amide DIPEA (131 mg, 1.0 mmol) was added to a stirred solution of <strong>[1188032-12-3]5-(3-fluoro-phenyl)-isoxazole-3-carboxylic acid</strong> (60 mg, 0.29 mmol) (prepared by the method used for the synthesis of Intermediate 25, starting from 3'-fluoroacetophenone) in DMF (2 mL) followed by HOBt (41 mg, 0.3 mmol) and EDCI.HCl (58 mg, 0.3 mmol). After 2 minutes 2-amino-1-[4-(3-trifluoromethyl-phenoxy)-piperidin-1-yl]-ethanone hydrochloride (125 mg, 0.37 mmol) (prepared according to Step 1 and 5 of the General Scheme) was added to the reaction mixture and stirring was continued at ambient temperature overnight. The reaction mixture was diluted with cold water, extracted with ethyl acetate, dried over sodium sulfate and concentrated under reduced pressure. Purification by recrystallisation from methanol afforded 84 mg (59.15% Yield) of <strong>[1188032-12-3]5-(3-fluoro-phenyl)-isoxazole-3-carboxylic acid</strong> {2-oxo-2-[4-(3-trifluoromethyl-phenoxy)-piperidin-1-yl]-ethyl}-amide. LC/MS [M+H]+: 492, 70.25%. 1H NMR (300 MHz, DMSO-d6): delta8.6 (t, 1H), 7.8 (m, 2H), 7.5 (m, 3H), 7.24 (m, 4H), 4.7 (m, 1H), 4.2 (d, 2H), 3.9 (m, 1H), 3.7 (m, 1H), 3.4 (m, 2H), 2.0 (m, 2H), 1.6 (m, 2H).
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