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Chemical Structure| 40004-08-8

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Product Details of [ 40004-08-8 ]

CAS No. :40004-08-8
Formula : C8H16N2O2
M.W : 172.23
SMILES Code : CCOC(=O)CN1CCNCC1
MDL No. :MFCD00040739
InChI Key :MTFCXMJOGMHYAE-UHFFFAOYSA-N
Pubchem ID :207112

Safety of [ 40004-08-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Application In Synthesis of [ 40004-08-8 ]

* 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 [ 40004-08-8 ]

[ 40004-08-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 40350-83-2 ]
  • [ 40004-08-8 ]
  • [ 886447-81-0 ]
  • 2
  • [ 40724-47-8 ]
  • [ 40004-08-8 ]
  • [ 1239204-48-8 ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate; In tetrahydrofuran; acetone; for 24h;Reflux; To a stirred mixture of 1 (108 g, 440.7 mmol, 1.4 equiv.) and K2CO3 (132.4 g, 958.2 mmol, 3 equiv.) in 3:2 THF/acetone (2192 ml_ in total) was added ethyl 2- (piperazin-i -yl)acetate, 2 (79.9 g, 319.4 mmol, 1 equiv.). The reaction was refluxed for 24 h monitoring by TLC. The solution was filtered and the solid was washed with acetone (80 ml_). The filtrate was concentrated in vacuo, and then purified by recrystallization in ethanol to afforded 3 (57.4 g, 60percent) as light yellow solid. On the milligram-scale, the crude product was purified by flash column chromatography on silica gel (1 :4 MeOH/EtOAc). 1H-NMR (500 MHz, CD3OD): delta 7.86 (d, J = 8.0 Hz, 2H), 7.52 (d, J = 8.0Hz, 2H), 4.17 (q, J = 7.1 Hz, 2H), 3.61 (s, 2H), 3.24 (s, 2H), 2.58 (broad d, J = 50.4Hz, 8H), 1.26 (t, J = 7.1 Hz, 3H). 13C NMR (126 MHz, CD3OD): delta 170.4, 142.8, 142.4, 129.7, 126.0, 61.9, 60.6, 58.5, 52.5, 52.4, 13.3. HRMS (ESI): found: 342.1487 (M+1 ); calcd for C15H24N3O4S: 342.1488. m.p.: 153.0 - 154.5. IR (neat): 3319, 1739, 1160 cm-1.
 

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