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[ CAS No. 1036991-24-8 ]

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2D
Chemical Structure| 1036991-24-8
Chemical Structure| 1036991-24-8
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Product Details of [ 1036991-24-8 ]

CAS No. :1036991-24-8MDL No. :MFCD11975406
Formula : C13H21BN2O2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :248.13Pubchem ID :51072189
Synonyms :

Computed Properties of [ 1036991-24-8 ]

TPSA : 34.6 H-Bond Acceptor Count : 4
XLogP3 : - H-Bond Donor Count : 0
SP3 : 0.62 Rotatable Bond Count : 2

Safety of [ 1036991-24-8 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1036991-24-8 ]

  • Upstream synthesis route of [ 1036991-24-8 ]
  • Downstream synthetic route of [ 1036991-24-8 ]

[ 1036991-24-8 ] Synthesis Path-Upstream   1~3

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YieldReaction ConditionsOperation in experiment
76% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; for 12 h; Inert atmosphere To a solution of 5-bromo-2-(NN-dimethylamino)pyridine (8.5 g, 42.3 mmol) and 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (12.9 g, 50.7 mmol) in dioxane (10 mL) was added KOAc (8.3 g, 84.6 mmol) and Pd(dppf)Cl2 (1.55 g, 2.1 mmol) at 25 °C under N2. The mixture was heated to 100 °C and stirred at this temperature for 12 hours. LCMS showed that the reaction was complete. The mixture was filtered and concentrated under reduced pressure to give a residue which was purified by silica gel column chromatography (petroleum ether / ethyl acetate=50/1 to 3/1) to give 2-(2-(N,N-dimethylamino)pyrid-5-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (8 g, 32.2 mmol, 76percent yield) as a yellow solid 1H NMR 400 MHz CDCl3 = 8.53 (s, 1H), 7.75-7.78 (d, 1H), 6.43-6.45 (d, 1H), 3.09 (s, 6H), 1.22-1.30 (m, 12H). ESI-MS (m/z): 249.2 (M+H)+
Reference: [1] Patent: WO2017/120429, 2017, A1, . Location in patent: Page/Page column 262
[2] Advanced Synthesis and Catalysis, 2010, vol. 352, # 11-12, p. 2002 - 2010
[3] European Journal of Organic Chemistry, 2012, # 3, p. 595 - 603
[4] Patent: WO2017/98440, 2017, A1, . Location in patent: Page/Page column 248
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Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4133 - 4136
[2] Patent: WO2015/89119, 2015, A1, . Location in patent: Page/Page column 34
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Reference: [1] Patent: WO2017/98440, 2017, A1,
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