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Structure of 137890-04-1

Chemical Structure| 137890-04-1

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Product Details of [ 137890-04-1 ]

CAS No. :137890-04-1
Formula : C6H8N2O
M.W : 124.14
SMILES Code : CN1N=C(C(C)=O)C=C1
MDL No. :MFCD04968783
InChI Key :FSDAUKGXAFKQQP-UHFFFAOYSA-N
Pubchem ID :15710468

Safety of [ 137890-04-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H320-H335
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338

Application In Synthesis of [ 137890-04-1 ]

* 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 [ 137890-04-1 ]

[ 137890-04-1 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 20583-33-9 ]
  • [ 74-88-4 ]
  • [ 137890-04-1 ]
  • [ 137890-05-2 ]
YieldReaction ConditionsOperation in experiment
58%; 13% With potassium carbonate; In acetonitrile; at 20℃; for 72h; Preparation 72 1-(1 -methyl- lH-pyrazol-5-yl)ethanone Iodomethane (4.68 mL, 74.8 mmol) was added to a stirred mixture of l-(lH-pyrazol-5- yl)ethanone (8.24g, 74.8 mmol) and potassium carbonate (20.58 g, 149 mmol) in acetonitrile (50 mL). The mixture was left to stir at rt for 3 days. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The combined organic layers were washed with brine, dried over magnesium sulfate, filtered and concentrated in vacuo. The crude product was purified using silica gel column chromatography (5: 1-2: 1 hexane/ethyl acetate, linear gradient) to afford 1 -(1 -methyl- 1H- pyrazol-5-yl)ethanone (1.20 g, 9.67 mmol, 13 % yield) (less polar component, first to elute) and 1-(1 -methyl- lH-pyrazol-3-yl)ethanone (5.40 g, 43.5 mmol, 58 % yield) (more polar component, second to elute). Data for 1-(1 -methyl- lH-pyrazol-5-yl)ethanone : XH NMR (500MHz, CHLOROFORM-d) delta 7.47 (d, J=2.0 Hz, 1H), 6.83 (d, J=2.1 Hz, 1H), 4.17 (s, 3H), 2.52 (s, 3H). MS (M+H)+: 125.2. Data for 1-(1 -methyl- lH-pyrazol-3- yl)ethanone: NMR (500MHz, chloroform-d) delta 7.38 (d, J=2.3 Hz, 1H), 6.78 (d, J=2.4 Hz, 1H), 3.98 (s, 3H), 2.57 (s, 3H). MS (M+H)+: 125.2.
  • 3
  • [ 27258-32-8 ]
  • [ 137890-04-1 ]
 

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