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Chemical Structure| 799835-39-5 Chemical Structure| 799835-39-5

Structure of 799835-39-5

Chemical Structure| 799835-39-5

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Product Details of [ 799835-39-5 ]

CAS No. :799835-39-5
Formula : C7H9IN2O2
M.W : 280.06
SMILES Code : O=C(C1=CN(C)N=C1I)OCC
MDL No. :MFCD00297132
InChI Key :VKQPNWRQKHYCFP-UHFFFAOYSA-N
Pubchem ID :19754674

Safety of [ 799835-39-5 ]

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 [ 799835-39-5 ]

* 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 [ 799835-39-5 ]

[ 799835-39-5 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 21230-43-3 ]
  • [ 110-46-3 ]
  • [ 799835-39-5 ]
YieldReaction ConditionsOperation in experiment
In diiodomethane; Step 1 13 ml of isoamyl nitrite were initially charged in 80 ml of methylene iodide. At 100 C., 10.2 g (60.3 mmol) of <strong>[21230-43-3]ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate</strong> (XIV-1) were added dropwise. After 15 min of stirring at this temperature, the mixture was concentrated. This gave 15.2 g (79% of theory) of ethyl 3-iodo-1-methyl-1H-pyrazole-4-carboxylate [logP (pH 2.3)=1.74] which was used without further work-up.
  • 3
  • ethyl 3-iodo-1H-pyrazole-4-carboxylate [ No CAS ]
  • [ 74-88-4 ]
  • [ 754219-01-7 ]
  • [ 799835-39-5 ]
YieldReaction ConditionsOperation in experiment
42%; 42% With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 15.0h; A mixture of ethyl 3-iodo-1H-pyrazole-4-carboxylate (17.0 g, 63.9 mmol), cesium carbonate (41.6 g, 127.8 mmol) and methyl iodide (6.0 mL, 95.9 mmol) in N,N-dimethylformamide (200 mL) was heated at 60 C. for 15 h and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, 100-200 mesh, 0 to 20% ethyl acetate in petroleum ether) to give ethyl 3-iodo-1-methyl-pyrazole-4-carboxylate (7.5 g, 42%) as a white solid and ethyl 5-iodo-1-methyl-pyrazole-4-carboxylate (7.5 g, 42%) as a white solid, used as is in the next step.
  • 4
  • [ 6994-25-8 ]
  • [ 754219-01-7 ]
  • [ 799835-39-5 ]
 

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