1080028-73-4|6-Methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine| Ambeed

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CAS No. :	1080028-73-4
Formula :	C₁₃H₂₀BNO₃
M.W :	249.11
SMILES Code :	CC1(C)C(C)(C)OB(C2=CC=C(OC)N=C2C)O1
MDL No. :	MFCD12923398

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Yield	Reaction Conditions	Operation in experiment
94%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 95℃; for 16h;Sealed tube;	To a sealed tube was added <strong>[126717-59-7]3-bromo-6-methoxy-2-methyl-pyridine</strong> (1.2 g, 5.94 mmol), bis(pinacolato)diboron (1.81 g, 7.13mmol), Pd(dppf)Cl2 (434 mg, 0.59 mmol), potassium acetate (1164 mg, 11.88 mmol) and 1,4-dioxane (10 mL). The mixture was stirred at 95 C. for 16 hours. The mixture was then concentrated and purified by prep-TLC (silica gel, petroleum ether/ethyl acetate=15/1) to give 2-methoxy-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (1.4 g, 94% yield) as a yellow oil. LCMS (ESI) [M+H]+=250.0.
89%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 80℃; for 2.5h;Inert atmosphere;	A mixture of <strong>[126717-59-7]3-bromo-6-methoxy-2-methylpyridine</strong> (10 g, 49.5 mmol), bis(pinacolato)diboron (16.3 g, 64.4 mmol), potassium acetate (14.6 g, 148.5 mmol) and [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (1.8 g, 2.5 mmol) in DMF (100 mL) was heated to 80 oC and stirred for 2.5 h under nitrogen atmosphere. Then the reaction mixture was cooled to rt and diluted with water (700 mL), extracted with EA (300 mLx2). The combined organic layers were washed with saturated brine (20 mL), dried over anhydrous sodium sulfate, filtered and the filtrate was concentrated in vacuo. The residue was purified by column chromatography on a silica gel eluted with PE/EA (v/v = 40/1) to give the title compound as colourless oil (11 g, 89 %).?H NMR (400 MHz, CDC13) 7.92 (d, J = 8.2 Hz, 1H), 6.53 (d, J = 8.2 Hz, 1H), 3.95 (s, 3H), 2.67 (s, 3H), 1.35 (s, 12H).
60 - 65.7%	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 80℃; for 18h;Product distribution / selectivity;	V. 6-Methoxy-2-methyl-3-(4,4,5,5-tetramethyl-L3,2-dioxaborolan-2-yl)pyridine; 3-Bromo-6-methoxy-2-methylpyridine (400 mg, 2.0 mmol), 4,4,4',4',5,5,5',5'- octamethyl-2,2'-bi(l,3,2-dioxaborolane) (610 mg, 2.4 mmol), and Pd(dppf)Cl2 (82 mg, 0.10 mmol) were added to a dry flask and placed under N2. Potassium acetate (590 mg, 6.0 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N2. Anhydrous N,N-dimethylformamide (DMF) (10 mL) was added and the reaction was heated at 80 0C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (20 mL) and washed with water (20 mL). The organics were <n="97"/>dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography eluting with 0-70% ethyl acetate in hexane to yield 6-methoxy-2- methyl-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyridine (300 mg, 60%). ESI-MS m/z calc. 249.1, found 168.3 (MW-C6Hi0+l)+. Retention time 0.37 minutes.; AB. 6-Methoxy-2-methyl-3-(4A5,5-tetramethyl-l,3,2-dioxaborolan-2- vDpyridine; To <strong>[126717-59-7]3-bromo-6-methoxy-2-methylpyridine</strong> (1.0 g, 4.9 mmol) in N,N-dimethyl formamide (30 mL) was added bis(pinacol)diboron (1.5 g, 5.9 mmol), potassium acetate (1.4 g, 14.8 mmol), and Pd(dppf)Cl2 (202.1 mg, 247.5 mumol). The reaction mixture was heated to 80 0C for 18 hours. The volatiles were removed to give a black solid which was partitioned between ethyl acetate (50 mL) and water (50 mL). The biphasic mixture was filtered through a pad of celite and the layers separated. The organics were dried over Na2SO3 and evaporated to dryness. The resulting solid was purified by silica gel chromatography eluting with 0-30% ethyl acetate in hexane to yield 6-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)pyridine (0.81 g, 65.7%). ESI-MS m/z calc. 249.11, found 250.5 (M+l)+. Retention time 1.06 minutes.

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CAS No.: 1080028-73-4

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CAS No.: 1080028-73-4

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[ 1080028-73-4 ] Synthesis Path-Downstream 1~1

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H220	Extremely flammable gas
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H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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