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Chemical Structure| 345-90-4 Chemical Structure| 345-90-4

Structure of 345-90-4

Chemical Structure| 345-90-4

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Product Details of [ 345-90-4 ]

CAS No. :345-90-4
Formula : C13H9BrF2
M.W : 283.11
SMILES Code : BrC(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2
MDL No. :MFCD02093800
InChI Key :HXDAZUSPEXGQSS-UHFFFAOYSA-N
Pubchem ID :67665

Safety of [ 345-90-4 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H314
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501
Class:8
UN#:3261
Packing Group:

Application In Synthesis of [ 345-90-4 ]

* 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 [ 345-90-4 ]

[ 345-90-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 345-90-4 ]
  • [ 1403898-64-5 ]
  • tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69.2% With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 12h; To a solution of tert-butyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1- carboxylate (100 mg, 0.43 mmol) in acetonitrile (5 mL) was added DIPEA (0.76 mL, 4.34 mmol) at room temperature. After 5 min, 4,4'-(bromomethylene) bis(fluorobenzene) (148 mg, 0.52 mmol) was added and the reaction mixture was heated at 80 C for 12 h. The reaction mixture was cooled to room temperature, the solvent was removed under reduced pressure and the crude product was purified by Combiflash using a 12 g silica gel column and eluted with 5-10% MeOH in DCM. The required fractions concentrated to obtain tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-5-(hydroxymethyl)-2- methylpiperazine-1-carboxylate (130 mg, 69.2 % yield) as an off-white solid; LCMS: m/z,433.4 (M+H); rt 2.15 min. LCMS Method Column Name: AQUITY UPLC BEH C18(3.0 x 50 mm) 1.7 ^m Buffer:10 mM ammonium acetate Mobile Phase A: Buffer: acetonitrile (95:5) Mobile phase B: Buffer: acetonitrile (5:95) Method: %B: 0 min- 20:2min -100: 2.2 min-100 Flow: 0.7 mL/min
  • 2
  • [ 345-90-4 ]
  • [ 1403898-64-5 ]
  • tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate [ No CAS ]
 

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