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Chemical Structure| 850429-59-3 Chemical Structure| 850429-59-3

Structure of 850429-59-3

Chemical Structure| 850429-59-3

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Product Details of [ 850429-59-3 ]

CAS No. :850429-59-3
Formula : C5H7BrN2
M.W : 175.03
SMILES Code : CC1=NC(Br)=CN1C
MDL No. :MFCD06659901
InChI Key :FZRKTLGQQTWOMJ-UHFFFAOYSA-N
Pubchem ID :7204875

Safety of [ 850429-59-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H315-H319-H335
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Class:6.1
UN#:2811
Packing Group:

Application In Synthesis of [ 850429-59-3 ]

* 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 [ 850429-59-3 ]

[ 850429-59-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16265-11-5 ]
  • [ 74-88-4 ]
  • [ 24134-09-6 ]
  • [ 850429-59-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; To a solution of 4-bromo-2-methyl-1 H-imidazole (2 g, 12.42 mmol) in N, N- dimethylformamide (10 ml.) was added potassium carbonate (3.78 g, 27.3 mmol) followed by methyl iodide (0.928 ml_, 14.91 mmol). The reaction mixture was stirred at room temperature overnight and then partitioned between dichloromethane and water and the layers separated. The aqueous layer was extracted with dichloromethane (x2) and the organic layers were combined and concentrated, azeotroping with toluene to give a mixture of the title compounds. 1H NMR delta (MeOH-d4): Major isomer: 2.31 (3H, s), 3.58 (3H, s), 6.97 (1 H, s). Minor isomer: 2.38 (3H, s), 3.55 (3H, s), 6.82 (1 H, s).
  • 2
  • [ 24134-09-6 ]
  • [ 957120-26-2 ]
  • [ 850429-59-3 ]
  • [ 1095274-60-4 ]
  • [ 1095274-61-5 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In ethanol; toluene;Heating / reflux; A mixture of {3-chloro-5-[(methyloxy)carbonyl]phenyl}boronic acid (1.703 g, 7.94 mmol), 4-bromo-1 ,2-dimethyl-1 H-imidazole (D37a, 1.1 12 g, 6.35 mmol) and 5- bromo-1 ,2-dimethyl-1 H-imidazole (D37b, 222 mg, 1.271 mmol) as an isomeric mixture, sodium carbonate (1.347 g, 12.71 mmol) and bis(triphenylphosphine)palladium(ll) dichloride (446 mg, 0.635 mmol) in toluene (10 ml.) and ethanol (1 ml.) was stirred under reflux overnight. The reaction mixture was partitioned between dichloromethane and water and the layers separated. The aqueous layer was extracted with dichloromethane (x2) and the combined organic layers were dried (magnesium sulfate) and concentrated. The residue was acidified and purified using SCX chromatography, eluting with methanol then 2N ammonia in methanol. The basic fractions were combined and concentrated to leave the crude mixture of title compounds which was used without further purification. LC/MS (ES+ve): [M+H]+ 265, 267 (Ci3H13CIN2O2 requires [M+H]+ 265, 267)
 

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Related Functional Groups of
[ 850429-59-3 ]

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Related Parent Nucleus of
[ 850429-59-3 ]

Imidazoles

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