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Chemical Structure| 953071-73-3 Chemical Structure| 953071-73-3

Structure of 953071-73-3

Chemical Structure| 953071-73-3

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Product Details of [ 953071-73-3 ]

CAS No. :953071-73-3
Formula : C17H23N3O2
M.W : 301.38
SMILES Code : O=C(N1CCC(C2=NC3=CC=CC=C3N2)CC1)OC(C)(C)C
MDL No. :MFCD20485688
InChI Key :KDZVWRLDUPCQJD-UHFFFAOYSA-N
Pubchem ID :54672426

Safety of [ 953071-73-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338

Application In Synthesis of [ 953071-73-3 ]

* 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 [ 953071-73-3 ]

[ 953071-73-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 953071-73-3 ]
  • [ 192702-01-5 ]
  • [ 76-05-1 ]
  • 1-(3-chloro-4-fluorobenzyl)-2-(piperidin-4-yl)-1H-benzo[d]imidazole trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% Step C: The tert-butyl 4-(1H-benzo[d]imidazol-2-yl)piperidine-1-carboxylate from step B (75 mg, 0.25 mmol, 1 eq) was dissolved in DMF (3 mL) in a reaction vial. Potassium carbonate (41 mg, 0.30 mmol, 1.2 eq) was added to the reaction, followed by <strong>[192702-01-5]4-fluoro-3-chlorobenzylbromide</strong> (0.037 mL, 0.275 mmol, 1.1 eq). The reaction was stirred at room temperature and monitored by LCMS. Upon conversion of the starting material, the reaction was diluted with water and extracted with ethyl acetate. The organic layer was washed with water (2*) and a brine solution, dried over magnesium sulfate, and concentrated to afford a crude solid. The crude solid was dissolved in a 2/1 mixture of dichloromethane/TFA and stirred at room temperature for 30 min. Upon completion of the reaction by LCMS, the volatiles were removed in vacuo to afford a crude solid. The solid was purified by reverse-phase HPLC to provide title compound as a white solid (30 mg, 35% yield). 1H NMR (400 MHz, CD3OD) delta 7.85 (d, J=7.4 Hz, 1H), 7.66 (d, J=7.4 Hz, 1H), 7.56 (m, 1H), 7.47 (dd, J=6.8, 2.2 Hz, 1H), 7.27 (t, J=8.8 Hz, 1H), 7.16 (m, 1H), 5.80 (s, 2H), 3.78 (m, 1H), 3.60 (d, J=13.0 Hz, 2H), 3.22 (td, J=13.0, 3.8 Hz, 2H), 2.24 (m, 4H). MS (ESI) (M+H+) m/z=344.10. LCMS Ret time (UV 214/254): 1.039 min.
 

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