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[ CAS No. 5814-37-9 ]

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2D
Chemical Structure| 5814-37-9
Chemical Structure| 5814-37-9
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Product Details of [ 5814-37-9 ]

CAS No. :5814-37-9MDL No. :MFCD03411526
Formula : C13H14O4 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :234.25Pubchem ID :595052
Synonyms :

Computed Properties of [ 5814-37-9 ]

TPSA : 60.4 H-Bond Acceptor Count : 4
XLogP3 : 2.2 H-Bond Donor Count : 0
SP3 : 0.31 Rotatable Bond Count : 6

Safety of [ 5814-37-9 ]

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

Application In Synthesis of [ 5814-37-9 ]

  • Upstream synthesis route of [ 5814-37-9 ]
  • Downstream synthetic route of [ 5814-37-9 ]

[ 5814-37-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 122-00-9 ]
  • [ 95-92-1 ]
  • [ 5814-37-9 ]
YieldReaction ConditionsOperation in experiment
92% With sodium ethanolate In toluene at 50 - 60℃; for 4 h; (1) In a 250 ml three-necked flask,Add 24 g (0.348 mol) of sodium ethoxide and 200 mL of dry toluene.Stir,Add dropwise (30 minutes dropwise) 45.6g (0.34mol)Uniform mixing of 4-methylacetophenone and 51.0 g (0.348 mol) of diethyl oxalateThe solution is heated to 50 to 60 ° C after the dropwise addition.The reaction was stirred for 4 h.Cool to room temperature,Wash with 5percent dilute hydrochloric acid solution,And adjust the PH value to 5 to 6,Liquid separation,Collecting the toluene layer,Dry with anhydrous sodium sulfate for 30 minutes.filter,The filtrate pump is distilled under reduced pressure to recover toluene.The residue was recrystallized from 95percent ethanol to give Intermediate 1 (purity: 99.1percent) 73.3 g.The yield was 92percent.
Reference: [1] Patent: CN108148003, 2018, A, . Location in patent: Paragraph 0144; 0145; 0150; 0151; 0156; 0157; 0162; 0163
[2] Synthetic Communications, 2013, vol. 43, # 1, p. 110 - 117
[3] European Journal of Medicinal Chemistry, 2010, vol. 45, # 11, p. 4720 - 4725
[4] Organic and Biomolecular Chemistry, 2009, vol. 7, # 20, p. 4248 - 4251
[5] Annales de Chimie (Cachan, France), 1938, vol. <11> 9, p. 447,491[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1939, vol. 208, p. 1228
[7] Journal of Biological Chemistry, 1948, vol. 175, p. 575
[8] Journal of Medicinal Chemistry, 2004, vol. 47, # 1, p. 14 - 17
[9] Synthesis, 2003, # 15, p. 2325 - 2330
[10] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 14, p. 4138 - 4140
[11] Chinese Journal of Chemistry, 2011, vol. 29, # 10, p. 2039 - 2048
[12] Tetrahedron Letters, 2015, vol. 56, # 5, p. 743 - 746
[13] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 2, p. 140 - 145
[14] RSC Advances, 2015, vol. 5, # 109, p. 89652 - 89658
[15] Synlett, 2018, vol. 29, # 7, p. 890 - 893
[16] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 90 - 103
[17] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 1352 - 1361
  • 2
  • [ 104-87-0 ]
  • [ 5814-37-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 90 - 103
  • 3
  • [ 536-50-5 ]
  • [ 5814-37-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 90 - 103
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