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[ CAS No. 4720-83-6 ]

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2D
Chemical Structure| 4720-83-6
Chemical Structure| 4720-83-6
Structure of 4720-83-6 *Storage: {[proInfo.prStorage]}

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Product Details of [ 4720-83-6 ]

CAS No. :4720-83-6MDL No. :MFCD09038751
Formula : C7H8O2 Boiling Point : 263.1°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :124.14Pubchem ID :376759
Synonyms :

Computed Properties of [ 4720-83-6 ]

TPSA : 26.3 H-Bond Acceptor Count : 2
XLogP3 : 0.9 H-Bond Donor Count : 0
SP3 : 0.57 Rotatable Bond Count : 0

Safety of [ 4720-83-6 ]

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

Application In Synthesis of [ 4720-83-6 ]

  • Upstream synthesis route of [ 4720-83-6 ]
  • Downstream synthetic route of [ 4720-83-6 ]

[ 4720-83-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 76140-13-1 ]
  • [ 4720-83-6 ]
YieldReaction ConditionsOperation in experiment
66% With 1,8-diazabicyclo[5.4.0]undec-7-ene In benzene for 6 h; Heating / reflux To 4-iodo-6-oxabicyclo [3.2. 1] octan-7-one (8.00 g, 31.7 mmol) in benzene (100 ml) was added 1, 8-diazabicyclo [5.4. 0] undec-7-ene (7.9 g, 32 mmol) under nitrogen, and the mixture was heated under reflux for 6 h. The white precipitate was filtered off from the cooled solution and washed with ether (100 ml). The combined filtrates were washed with water (50 ml), 1N HC1 (50 ml), and brine (25 ml), and then dried over magnesium sulfate. The solvents were removed by rotary evaporation to afford the alkene as a light brown oil (2.6 g, 66percent)
58 g With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuranReflux To a solution of compound 2 (119g) in THF (1600ml) was added DBU (119ml) with stirring at room temperature, and the reaction mixture was gently refiuxed overnight with stirring. Some precipitate formed and TLC showed no starting material left. Reaction mixture was concentrated to dryness and dissolved in EtOAc (300ml), washed with 0.5M HC1 (200ml) until pH 2-3 of the aqueous layer and 0 (200ml). Aqueous layers were combined and were extracted with EtOAc (3x200rnl). Combined organic layers (900ml) were washed with brine, dried (Na2SQ4), filtered and concentrated to dryness to give compound 3 (58g). Purity: >95percent by TLC
58 g With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuranReflux To a solution of compound 2 ( 1 19 g) in THF ( 1600 mL) was added DBU ( 1 19 mL) with stirring at room temperature and the reaction mixture was gently refluxed overnight with stirring. Some precipitate forms and TLC showed no starting material left. The reaction mixture was concentrated to dryness and dissolved in EtOAc (300 mL)mL), washed with 0.5 M HCI (200 mL)mL) until pH 2-3 of the aqueous wash, and then the organic layer was further washed with H20 (200 mL)mL). Aqueous layers were combined and extracted with EtOAc (3x200 mL)mL) to produce a second organic layer. Combined organic layers (900 mL)mL) were washed with brine, dried (Na2SC>4), filtered and concentrated to dryness to give compound 3 (58 g). Purity: >95percent by TLC.
Reference: [1] Patent: WO2005/37832, 2005, A2, . Location in patent: Page/Page column 67
[2] Journal of the American Chemical Society, 2010, vol. 132, # 35, p. 12179 - 12181
[3] Patent: WO2014/70991, 2014, A2, . Location in patent: Page/Page column 68
[4] Patent: WO2015/48616, 2015, A1, . Location in patent: Paragraph 00128
  • 2
  • [ 19914-92-2 ]
  • [ 4720-83-6 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 1, p. 81 - 84
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 12, p. 3964 - 3976
[3] Tetrahedron Asymmetry, 2004, vol. 15, # 4, p. 581 - 584
[4] Journal of the American Chemical Society, 2006, vol. 128, # 8, p. 2540 - 2541
[5] Journal of the American Chemical Society, 2005, vol. 127, # 49, p. 17516 - 17529
[6] Journal of Medicinal Chemistry, 2005, vol. 48, # 2, p. 450 - 456
  • 3
  • [ 4771-80-6 ]
  • [ 4720-83-6 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 8, p. 2540 - 2541
[2] Journal of the American Chemical Society, 2005, vol. 127, # 49, p. 17516 - 17529
[3] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 12, p. 3964 - 3976
[4] Journal of Medicinal Chemistry, 2005, vol. 48, # 2, p. 450 - 456
[5] Tetrahedron Asymmetry, 2004, vol. 15, # 4, p. 581 - 584
[6] Tetrahedron Letters, 2002, vol. 43, # 1, p. 81 - 84
[7] Tetrahedron, 1981, vol. 37, # 23, p. 4097 - 4109
[8] Patent: WO2013/96926, 2013, A1,
[9] Patent: WO2014/70991, 2014, A2,
[10] Patent: WO2015/48616, 2015, A1,
[11] Patent: WO2017/191297, 2017, A1,
  • 4
  • [ 79433-96-8 ]
  • [ 4720-83-6 ]
  • [ 54911-89-6 ]
  • [ 54911-89-6 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, p. 4730
[2] Journal of the American Chemical Society, 1980, vol. 102, p. 4730
  • 5
  • [ 71404-67-6 ]
  • [ 4720-83-6 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 23, p. 4097 - 4109
  • 6
  • [ 54911-89-6 ]
  • [ 4720-83-6 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, p. 4730
  • 7
  • [ 72359-56-9 ]
  • [ 4720-83-6 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, p. 4730
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