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Type HazMat fee for 500 gram (Estimated)
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Chemical Structure| 57198-56-8 Chemical Structure| 57198-56-8

Structure of 57198-56-8

Chemical Structure| 57198-56-8

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Product Details of [ 57198-56-8 ]

CAS No. :57198-56-8
Formula : C9H9NO2
M.W : 163.17
SMILES Code : COC1=CC(CN=C=O)=CC=C1
MDL No. :MFCD03427184
InChI Key :QWGAJMDRYUIPIT-UHFFFAOYSA-N
Pubchem ID :3644634

Safety of [ 57198-56-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H312-H315-H319-H332-H334-H335
Precautionary Statements:P261-P280-P305+P351+P338-P342+P311
Class:6.1
UN#:2206
Packing Group:

Application In Synthesis of [ 57198-56-8 ]

* 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 [ 57198-56-8 ]

[ 57198-56-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 30235-28-0 ]
  • [ 57198-56-8 ]
  • [ 1342276-76-9 ]
YieldReaction ConditionsOperation in experiment
52% In 1-methyl-pyrrolidin-2-one; at 150℃; for 0.333333h;Biotage microwave; COMPOUND lafl-(3-Methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea. This was prepared from COMPOUND834 (0.123 g, 0.694 mmol) and 3-methoxybenzyl isocyanate (0.226 g, 1.38 mmol) in the same manner as described for laa. Chromatography on silica gel performed using the FlashMaster 3 purification station, afforded laf as an off white solid (0.122 g, 0.350 mmol, 52%). 1H NMR (400 MHz, DMSO-d6) delta 10.82 (s, 1H), 8.57 (d, J = 6.0 Hz, 2H), 7.82 (s, 1H), 7.77 (d, J= 6.2 Hz, 2H), 7.24 (t, J= 8.1 Hz, 1H), 7.00 (t,J= 6.0 Hz, 1H), 6.79-6.82 (m, 3H), 4.31 (d, J= 5.9 Hz, 1H), 3.72 (s, 3H). ); 13C NMR (400 MHz, DMSO-d6) 5 161.01 , 160.01 , 154.64, 150.84, 146.80, 141.79, 141.70, 130.18, 120.48, 1 19.91 , 1 13.49, 1 12.90, 1 1 1.74, 55.66, 43.52; HPLC purity 99.01% {¾ = 5.640 min, Flow lml/min, [(CH3CN/(0.1% TFA in H2O):30/70] ; purity 98.78% {tR = 6.427 min, Flow lml/min, [(MeOH/(0.1% TFA in H2O):50/50]; HRMS (ESI +ve) m/z calculated for Ci7Hi7N402S (M + H)+ 341.1066, found 341.1064.
 

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