[ CAS No. 5057-12-5 ]

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2D
Chemical Structure| 5057-12-5
Chemical Structure| 5057-12-5
Structure of 5057-12-5

Quality Control of [ 5057-12-5 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 5057-12-5 ]

SDS

Product Details of [ 5057-12-5 ]

CAS No. :5057-12-5MDL No. :MFCD01111799
Formula :C9H11NO2Boiling Point :411.4°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :165.19Pubchem ID :293641
Synonyms :

Computed Properties of [ 5057-12-5 ]

TPSA : 46.2 H-Bond Acceptor Count : 2
XLogP3 : -0.2 H-Bond Donor Count : 1
SP3 : 0.56 Rotatable Bond Count : 0

Safety of [ 5057-12-5 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5057-12-5 ]

  • Upstream synthesis route of [ 5057-12-5 ]

[ 5057-12-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 504-02-9 ]
  • [ 79-10-7 ]
  • [ 5057-12-5 ]
YieldReaction ConditionsOperation in experiment
92% at 80℃; for 5.00 h; Inert atmosphere General procedure: 1,3-Dicarbonyls (8.9 mmol, 1 equiv.) followed by ammonium acetate (10.6 mmol, 1.2 mmol, 1.2 equiv.) were added to the solution of acrylic acid (10.6 mmol, 1.2 equiv.). The reactant mass was mixed thoroughly with a spatula and heated at 80 °C with stirring under a nitrogen atmosphere for 5 h. After cooling, the reaction mixture was diluted with 10mL distilled water and extracted twice with ethyl acetate (210 mL). The organic extracts were dried over anhydrous Na2SO4. After filtration, the solvent was evaporated under reduced pressure and subjected to column chromatography (ethyl acetate=hexane) to obtain pure products. The characterization data of the compounds are given.
Reference: [1] Synthetic Communications, 2013, vol. 43, # 22, p. 3010 - 3019
  • 2
  • [ 5220-49-5 ]
  • [ 79-10-7 ]
  • [ 5057-12-5 ]
YieldReaction ConditionsOperation in experiment
90.2% for 6.00 h; Reflux -amino-2-cyclohexenone (0.02mol) and acrylic acid (0.024mol) was added to a 100ml three-necked flask, heated to reflux with stirring 6h, cooled to room temperature, the reaction solution was solidified to give a reddish brown solid , Adding absolute ethanol (5ml), heating and dissolving, cooling to room temperature, filtering and drying the filter cake to obtain light yellow crystal which is 3,4,7,8-tetrahydro-2,5 (1H, 6H) Ketone (yield 90.2percent),
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 18, p. 3719
[2] Patent: CN107337639, 2017, A. Location in patent: Paragraph 0120; 0125; 0137; 0148; 0159; 0169; 0170; 0181
[3] Patent: US5068334, 1991, A
  • 3
  • [ 504-02-9 ]
  • [ 5057-12-5 ]
Reference: [1] Patent: CN107337639, 2017, A
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