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Chemical Structure| 845616-55-9 Chemical Structure| 845616-55-9

Structure of 845616-55-9

Chemical Structure| 845616-55-9

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Product Details of [ 845616-55-9 ]

CAS No. :845616-55-9
Formula : C9H11F3N4
M.W : 232.21
SMILES Code : N1(CCNCC1)C2=NC=NC(=C2)C(F)(F)F
MDL No. :MFCD11109804
InChI Key :QDKHOCPDMXKZCN-UHFFFAOYSA-N
Pubchem ID :52987742

Safety of [ 845616-55-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H319
Precautionary Statements:P305+P351+P338

Application In Synthesis of [ 845616-55-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 845616-55-9 ]

[ 845616-55-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 110-85-0 ]
  • [ 37552-81-1 ]
  • [ 845616-55-9 ]
YieldReaction ConditionsOperation in experiment
56.6% With triethylamine; In DMF (N,N-dimethyl-formamide); at 100.0℃; for 5.0h; A solution of 4-chloro-6-(trifluoromethyl)pyrimidine (1.0 g, 5.48 mmol), piperazine (2.36 g, 27.4 mmol), and triethylamine (2.29 mL, 16.4 mmol) in DMF (20 mL) was stirred at 100 C. for 5 h. The reaction solution was diluted with water and extracted with ethyl acetate three times, dried with sodium sulfate, filtered, and concentrated in vacuo. The crude residue was purified by flash column chromatography (10% MeOH/5% Et3N/EtOAc) to yield the desired product (720 mg, 56.6%). LCMS calculated for C9H12F3N4: (M+1) 233.1; found 233.1.
  • 2
  • [ 624734-30-1 ]
  • [ 845616-55-9 ]
  • [ 872592-70-6 ]
YieldReaction ConditionsOperation in experiment
38.3% With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine; In dichloromethane; at 20.0℃; A solution of <strong>[845616-55-9]4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine</strong> (1.0 g, 4.31 mmol), (1S,3R)-3-[(tert-butoxycarbonyl)amino]-1-isopropylcyclopentanecarboxylic acid (1.75 g, 6.46 mmol), benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate (2.86 g, 6.46 mmol), and triethylamine (1.20 mL, 8.61 mmol) in methylene chloride (10 mL) was stirred at room temperature overnight. The reaction mixture was diluted with methylene chloride, washed with brine, dried with sodium sulfate, filtered, and concentrated in vacuo. The crude residue was purified by flash column chromatography to yield the desired product (800 mg, 38.3%). LCMS calculated for C23H35F3N5O3: (M+1) 486.2; found 486.2.
 

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