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[ CAS No. 656257-45-3 ]

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2D
Chemical Structure| 656257-45-3
Chemical Structure| 656257-45-3
Structure of 656257-45-3 *Storage: {[proInfo.prStorage]}

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Product Details of [ 656257-45-3 ]

CAS No. :656257-45-3MDL No. :MFCD13190738
Formula : C18H29BN2O2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :316.25Pubchem ID :56965740
Synonyms :

Computed Properties of [ 656257-45-3 ]

TPSA : 24.9 H-Bond Acceptor Count : 4
XLogP3 : - H-Bond Donor Count : 0
SP3 : 0.67 Rotatable Bond Count : 3

Safety of [ 656257-45-3 ]

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 [ 656257-45-3 ]

  • Upstream synthesis route of [ 656257-45-3 ]
  • Downstream synthetic route of [ 656257-45-3 ]

[ 656257-45-3 ] Synthesis Path-Upstream   1~6

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YieldReaction ConditionsOperation in experiment
55.48% With triethylamine In 1,4-dioxane for 12 h; Heating / reflux To a solution of intermediate 3 (3g, 11mmol) in dioxane [(100MOL)] was added 4,4, 5,5- tetramethyl-1, 3, 2-dioxaborolane (1. [8MOI,] [12MOL),] dichlorobis(triphenylphosphine)palladium(II) (0.392g, 0. [57MMOL),] triethylamine [(4.] [65MOI,] 33mmol) and the mixture was heated under reflux for 12 hours and then poured into water. After extraction with CH2CI2, the organic phase was dried over [NA2SO4] and concentrated under reduced pressure. The residue was purified by chromatography on silica gel eluting with [CH2CI2/MEOH] (9/1). The titled compound was obtained as a brown oil which crystallised on standing (2g, 55.48percent) ; m. p. 130- [134°C.]
55.48% With triethylamine In 1,4-dioxane for 12 h; Heating / reflux To a solution of intermediate 25 (3g, 11mmol) in dioxane [(100ML)] was added 4,4, 5,5- tetramethyl-1, 3, 2-dioxaborolane (1. [8ML,] [12MOL),] [DICHLOROBIS (TRIPHENYLPHOSPHINE) PALLADIUM (LL)] (0.392g, 0. [57MMOL)] and triethylamine (4. [65ML, 33MMOL)] and the mixture was heated under reflux for 12 hours. On cooling, the mixture was poured into water and extracted with [CH2CI2.] The organic phase was dried over [NA2SO4] and concentrated under reduced pressure to give a residue which was purified by chromatography on silica gel eluting with [CH2CI2/MEOH] (90: 10). The titled compound was obtained as a brown oil which crystallised on standing (2g, 55.48percent) ; m. p. [130-134°C.]
Reference: [1] Patent: WO2004/13134, 2004, A2, . Location in patent: Page 27; 28
[2] Patent: WO2004/13135, 2004, A1, . Location in patent: Page 49
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YieldReaction ConditionsOperation in experiment
80%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1 h;
Stage #2: at -78 - 20℃;
1- (4-bromophenyl) -4-ethylpiperazine (300 mg, 1.11 mmol)In tetrahydrofuran (10 mL)An n-butyllithium hexane solution (1.60 M, 1.05 mL, 1.67 mmol) was added dropwise at -78 ° C.After stirring for 1 hour,A solution of 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (270 μL, 1.34 mmol) in tetrahydrofuran (5 mL) was added dropwise.The mixture was warmed to room temperature and stirred overnight.After completion of the reaction,A saturated aqueous ammonium chloride solution was added dropwise,And extracted with chloroform.The organic layer was dried over anhydrous sodium sulfate,Filtration,And concentrated under reduced pressure.The residue was purified by silica gel column chromatography (chloroform / methanol)Made,To give the title compound (283 mg, 80percent)
Reference: [1] Patent: JP6023630, 2016, B2, . Location in patent: Paragraph 0237; 0238; 0239
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Reference: [1] Patent: WO2017/15400, 2017, A1, . Location in patent: Paragraph 0077
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Reference: [1] Patent: JP6023630, 2016, B2,
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Reference: [1] Patent: JP6023630, 2016, B2,
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Reference: [1] Patent: WO2017/15400, 2017, A1,
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