[ CAS No. 693774-10-6 ]

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2D3D

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Quality Control of [ 693774-10-6 ]

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SDS

Alternatived Products of [ 693774-10-6 ]

Product Details of [ 693774-10-6 ]

CAS No. :	693774-10-6	MDL No. :	MFCD13195066
Formula :	C₁₃H₂₀BNO₂	Boiling Point :	317.2±42.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.11	Pubchem ID :	21980034
Synonyms :

Computed Properties of [ 693774-10-6 ]

TPSA :Topological Polar Surface Area	31.4	H-Bond Acceptor Count :	3
XLogP3 :	-	H-Bond Donor Count :	0
SP3 :	0.62	Rotatable Bond Count :	1

Safety of [ 693774-10-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 693774-10-6 ]

Upstream synthesis route of [ 693774-10-6 ]
Downstream synthetic route of [ 693774-10-6 ]

[ 693774-10-6 ] Synthesis Path-Upstream 1~2

1
[ 61676-62-8 ]
[ 693774-10-6 ]

Yield	Reaction Conditions	Operation in experiment
98.4%	Stage #1: With n-butyllithium In diethyl ether; hexane at -78℃; for 0.75 h; Stage #2: at -78℃; for 3 h;	Example 2A 2,6-Dimethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine A solution of 3-bromo-2,6-dimethylpyridine (5.10 g, 27.4 mmol) in anhydrous ether (160 ml) cooled to -78° C. under a nitrogen atmosphere was treated dropwise with n-butyl lithium (4.1 ml, 10 M in hexane) and stirred at -78° C. for 45 minutes. 2-isopropoxy-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane (10.2 g, 54.8 mmol) in 20 ml of ether was added dropwise at -78° C. and stirred at -78° C. for 3 hours. The mixture was quenched with 10 ml of isopropanol, and allowed to warm to room temperature. 150 ml of saturated aqueous NaCl solution was added. The aqueous phase was separated and extracted with dichloromethane (100 ml*6). The combined organic phases were dried and concentrated to provide the title compound as light brown oil (6.29 g, 98.4percent). ¹H NMR (300 MHz, CDCl₃) δ ppm 7.92 (d, J=7.46 Hz, 1H) 6.96 (d, J=7.80 Hz, 1H) 2.73 (s, 3H) 2.53 (s, 3H) 1.34 (s, 12H). MS: (M+H)⁺=234.

Reference： [1] Patent: US2007/66588, 2007, A1, . Location in patent: Page/Page column 29-30

2
[ 3430-31-7 ]
[ 73183-34-3 ]
[ 693774-10-6 ]

Yield	Reaction Conditions	Operation in experiment
9%	With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium acetate In 1,4-dioxaneInert atmosphere; Reflux	3-bromo-2,6-dimethylpyridine(11 g, 59.1 mmol), 4,4,4′,4′,5,5,5′,5′-octamethyl-2,2′-bi(1,3,2dioxaborolane)(19.52 g, 77 mmol), Potassiumacetate (6.95 g, 70.9 mmol), Tris(dibenzylideneacetone)palladium(0) (1.082 g, 1.182 mmol) and 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl (1.939 g, 4.73 mmol) were charged into a reaction flask with 200 mL of dioxane. The mixture was degasssed withnitrogen, then was heated at reflux overnight. The reaction mixture was cooled to room temperature, then was diluted with 300 mL of water.This mixture was extracted two times with 300 mL ethyl acetate. The organics were combined and then washed with brine. The organics werecombined, were dried over magnesium sulfate, then were filtered and concentrated under vacuum. This crude residue was passed through asilica gel column using 120percentmethanol/DCM as the eluant yielding 2,6dimethyl3(4,4,5,5tetramethyl1,3,2dioxaborolan2yl)pyridine (1.2g, 5.15 mmol, 9percent yield).

Reference： [1] Patent: KR2015/83017, 2015, A, . Location in patent: Paragraph 0200; 0201

[ 693774-10-6 ] Synthesis Path-Downstream 1~1

Yield	Reaction Conditions	Operation in experiment
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 120.0℃; for 2.0h;Inert atmosphere; Sealed tube;	General procedure: A mxiture of 3-bromo-2-(difluoromethyl)pyridine 2-(5-bromo-6-methylpyridin-2-yl)-2,2-difluoroethanol (48.2) (150 mg, 0.60 mmol),bis(pinacolato)diboron (302 mg, 1.19 mmol), and KOAc(117 mg, 1.19 mmol) in 1,4- Dioxane (3 mL) was bubbled with argon for 1 mi PdCI2(dppUCH2CI2 adduct (48.6 mg, 0.06 mmol) was added, and the sealed tube was heated in oil bath at 120 C for 2 h. The mixture was cooled to rt, filtered to afford a solution of the title boronic acid pinacol estercompound and its boronic acid mixure, which was used for next Suzuki coupling reaction wihtout further purification. LCMS: [MH] 217.9; 300.0.

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[ 693774-10-6 ]

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Related Parent Nucleus of
[ 693774-10-6 ]

Pyridines

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[ CAS No. 693774-10-6 ]

Quality Control of [ 693774-10-6 ]

Related Doc. of [ 693774-10-6 ]

Product Details of [ 693774-10-6 ]

Computed Properties of [ 693774-10-6 ]

Safety of [ 693774-10-6 ]

Application In Synthesis of [ 693774-10-6 ]

[ 693774-10-6 ] Synthesis Path-Upstream 1~2

[ 693774-10-6 ] Synthesis Path-Downstream 1~1

Related Functional Groups of [ 693774-10-6 ]

Organoboron

Organoboron

Related Parent Nucleus of [ 693774-10-6 ]

Pyridines

Precautionary Statements-General

Prevention

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Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 693774-10-6 ]

Related Parent Nucleus of
[ 693774-10-6 ]