[ CAS No. 845827-13-6 ] 5-Bromo-2-(difluoromethyl)pyridine

Cat. No.: A111081

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2D 3D

Structure of 845827-13-6 * Storage: Keep in dark place,Inert atmosphere,2-8°C

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Quality Control of [ 845827-13-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 845827-13-6 ]

Specification

Alternatived Products of [ 845827-13-6 ]

Product Details of [ 845827-13-6 ]

CAS No. :	845827-13-6	MDL No. :	MFCD11977429
Formula :	C₆H₄BrF₂N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXLZRIGSWWQOLG-UHFFFAOYSA-N
M.W :	208.00	Pubchem ID :	53415062
Synonyms :

Calculated chemistry of [ 845827-13-6 ] Expand+

Safety of [ 845827-13-6 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 845827-13-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 845827-13-6 ]

[ 845827-13-6 ] Synthesis Path-Downstream 1~23

1
[ 845827-13-6 ]
[ 14047-29-1 ]
[ 845826-93-9 ]

Yield	Reaction Conditions	Operation in experiment
		Production Example 22 4-[6-(Difluoromethyl)-3-pyridyl]benzenecarboxylic acid Operations similar to those of Production Example 14 were conducted using 4-carboxyphenylboronic acid and 5-bromo-2- (difluoromethyl)pyridine, to provide the title compound as white solid. ESI-MS Found:m/z 248[M-H]-

Reference： [1]Patent: EP1657242,2006,A1 .Location in patent: Page/Page column 30

2
[ 31181-90-5 ]
[ 845827-13-6 ]

Yield	Reaction Conditions	Operation in experiment
74%	With (bis-(2-methoxyethyl)amino)sulfur trufluoride; In dichloromethane; at 45℃; for 16h;	Dissolve 5-bromopyridine-2-carboxaldehyde (10.0 g, 53.76 mmol) in DCM (200 mL). Add bis(2-methoxyethyl)aminosulfur trifluoride (39 g, 134.4 mmol) slowly. Heat the resulting solution to 45 C. and stir for 16 hours. Pour the reaction slowly into ice water (50 mL). Adjust the pH of the solution to 7 with a saturated NaHCO3 aqueous solution. Extract the aqueous solution with DCM (3*20 mL). Dry the combined organic extracts over sodium sulfate; filter; collect the filtrate; and concentrate the filtrate under reduced pressure. Purify the residue by flash chromatography eluting with a 4:1 ratio of petroleum ether to EtOAc to give the title compound (8.5 g, 74% yield) as a yellow liquid. 1H NMR (300 MHz, CDCl3) delta 8.73 (d, J=2.4 Hz, 1H), 8.00 (dd, J=2.4, 8.1 Hz, 1H), 7.56 (d, J=8.1 Hz, 1H), 6.44-6.80 (t, J=54.9 Hz, 1 Hz).
67%	With diethylamino-sulfur trifluoride; In dichloromethane; at -78 - 20℃; for 6h;	To a cooled solution of 5-bromopyridine-2-carbaldehyde (A) (7.0 g, 38 mmol) in CH2Cl2 (300 mL) at -78 C. was added diethylaminosulfur trifluoride (DAST, 10.8 mL, 83 mmol). The reaction was allowed to warm to room temperature over the course of 6 h, then it was quenched slowly with H2O, washed with saturated aqueous NaHCO3 and dried over Na2SO4. Concentration and purification by silica gel plug (CH2Cl2 eluent) furnished 5-bromo-2-difluoromethylpyridine (B) as brown crystals (5.3g, 67%). 1H NMR (300 MHz, CDCl3) delta 8.8 (s, 1H), 8.0 (d, 1H), 7.6 (d, 1H), 6.6 (t, 1H).
67%	With diethylamino-sulfur trifluoride; In dichloromethane; at -78 - 20℃; for 6h;	To a cooled solution of 5-bromopyridine-2-carbaldehyde (A) (7.0 g, 38 mmol) in CH2Cl2 (300 mL) at -78 C. was added diethylaminosulfur trifluoride (DAST, 10.8 mL, 83 mmol). The reaction was allowed to warm to room temperature over the course of 6 h, then it was quenched slowly with H2O, washed with saturated aqueous NaHCO3 and dried over Na2SO4. Concentration and purification by silica gel plug (CH2Cl2 eluent) furnished 5-bromo-2-difluoromethylpyridine (B) as brown crystals (5.3 g, 67 percent). 1H NMR (300 MHz, CDCl3) delta 8.8 (s, 1H), 8.0 (d, 1H), 7.6 (d, 1H), 6.6 (t, 1H).

67%	With diethylamino-sulfur trifluoride; In dichloromethane; at -78 - 20℃; for 6h;	To a cooled solution of 5-bromopyridine-2-carbaldehyde (A) (7.0 g, 38 mmol) in CH2Cl2 (300 mL) at -78 C. was added diethylaminosulfur trifluoride (DAST, 10.8 mL, 83 mmol). The reaction was allowed to warm to room temperature over the course of 6 h, then it was quenched slowly with H2O, washed with saturated aqueous NaHCO3 and dried over Na2SO4. Concentration and purification by silica gel plug (CH2Cl2 eluent) furnished 5-bromo-2-difluoromethylpyridine (B) as brown crystals (5.3 g, 67 percent). 1H NMR (300 MHz, CDCl3) delta 8.8 (s, 1H), 8.0 (d, 1H), 7.6 (d, 1H), 6.6 (t, 1H).
67%		To a cooled solution of 5-bromopyridine-2-carbaldehyde (A) (7.0 g, 38 mmol) in CH2Cl2 (300 mL) at -78 C. was added diethylaminosulfur trifluoride (DAST, 10.8 mL, 83 mmol). The reaction was allowed to warm to room temperature over the course of 6 h, then it was quenched slowly with H2O, washed with saturated aqueous NaHCO3 and dried over Na2SO4. Concentration and purification by silica gel plug (CH2Cl2 eluent) furnished 5-bromo-2-difluoromethylpyridine (B) as brown crystals (5.3 g, 67%). 1H NMR (300 MHz, CDCl3) delta 8.8 (s, 1H), 8.0 (d, 1H), 7.6 (d, 1H), 6.6 (t, 1H).
63%	With diethylamino-sulfur trifluoride; In dichloromethane; at -78 - 20℃; for 6h;	To a cooled solution of 5-bromopyridine-2-carbaldehyde (A) (7.0 g, 38 mmol) in CH2Cl2 (300 mL) at -78 C. was added diethylaminosulfur trifluoride (DAST, 10.8 mL, 83 mmol). The reaction was allowed to warm to room temperature over the course of 6 h, then it was quenched slowly with H2O, washed with saturated aqueous NaHCO3 and dried over Na2SO4. Concentration and purification by silica gel plug (CH2Cl2 eluent) furnished 5-bromo-2-difluoromethylpyridine (B) as brown crystals (5.3 g, 67%). 1H NMR (300 MHz, CDCl3) delta 8.8 (s, 1H), 8.0 (d, 1H), 7.6 (d, 1H), 6.6 (t, 1H).
54%	With diethylamino-sulfur trifluoride; In dichloromethane; at 0 - 20℃; for 12h;	Into a 2000-mL 4-necked round-bottom flask, was placed a solution of 5-bromopyridine-2- carbaldehyde (30 g, 161 .29 mmol, 1.00 equiv) in dichloromethane (800 mL). This was followed by the addition of DAST (diethylaminosulfur trifluoride) (40 g, 1 .08 mol, 6.69 equiv) dropwise with stirring at 0C. The resulting solution was stirred for 12 hours at room temperature. The reaction was then quenched by the addition of water. The pH value of the solution wasadjusted to 8 with sodium carbonate (2 mol/L). The resulting solution was extracted with 3x500 mL of dichloromethane and the organic layers were combined. The resulting mixture was washed with 1x300 mL of H20. The resulting mixture was washed with 1x300 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:10). Thisresulted in 18 g (54%) of 5-bromo-2-(difluoromethyl)pyridine as yellow oil.
54%	With diethylamino-sulfur trifluoride; In dichloromethane; at -78 - 20℃; for 5h;	A stirred solution of 5-bromo-2-picolinaldehyde (10 g, 54 mmol) (Org. Lett. 2004, 6,4905) in dry CH2Cl2 (100 mL) at -78 0C was treated with DAST (9.2 g, 70 mmol) and the resulting reaction mixture was allowed to warm to room temperature over a period 5h. After completion of the reaction, the reaction mixture was quenched by ice-cold water and extracted with CH2Cl2. The organic layer was dried over anhydrous Na2SO4 and the solvents were evaporated in vacuo. The residue was purified by column chromatography (SiO2, 5% Et2O/pet. ether) to afford the title compound (6 g, 54% yield). MS: 210 [M+l]+; 1H-NMR (300 MHz, CDCl3): delta 8.72 (s, IH), 7.93 (d, IH, J= 8.3Hz), 7.54 (d, IH, J= 8.3Hz), 6.60 (t, IH, J= 55.1Hz).
54%	With diethylamino-sulfur trifluoride; In dichloromethane; at 0 - 20℃; for 12h;	Into a 2000-mL 4-necked round-bottom flask, was placed a solution of 5-bromopyridine-2- carbaldehyde (30 g, 161.29 mmol, 1.00 equiv) in dichloromethane (800 mL). This was followed by the addition of DAST (diethylaminosulfur trifluoride) (40 g, 1.08 mol, 6.69 equiv) dropwise with stirring at 0C. The resulting solution was stirred for 12 hours at room temperature. The reaction was then quenched by the addition of water. The pH value of the solution was adjusted to 8 with sodium carbonate (2 mol/L). The resulting solution was extracted with 3x500 ml. of dichloromethane and the organic layers were combined. The resulting mixture was washed with 1x300 ml. of water. The resulting mixture was washed with 1x300 ml. of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1 :10). This resulted in 18 g (54%) of 5-bromo-2-(difluoromethyl)pyridine as yellow oil.
36%	With (bis-(2-methoxyethyl)amino)sulfur trufluoride; In ethanol; dichloromethane; at 0 - 23℃; for 18h;	Example 32 Preparation of 5-bromo-2-(difluoromethyl)pyridine Deoxofluor (1.7 mL, 9.1 mmol, 1.7 equiv) and ethanol (63 muL, 1.1 mmol, 0.20 equiv) were sequentially added to a stirred solution of 5-bromopicolinaldehyde (1.0 g, 5.4 mmol, 1.0 equiv) in dichloromethane (5.4 mL) at 0 C. The resulting orange solution was allowed to slowly warm to 23 C. and stirred for 18 h. The dark brown reaction mixture was quenched with saturated sodium bicarbonate solution (6 mL) and stirred at 23 C. for 1 h. The reaction mixture was diluted with water (100 mL) and extracted with dichloromethane (350 mL). The combined organic layers were washed with 0.1M HCl (1150 mL), dried (MgSO4), gravity filtered, and concentrated by rotary evaporation to afford the title compound as a brown semisolid (400 mg, 36%): IR (thin film) 3051 (m), 2925 (s), 2853 (m), 1641 (w) cm-1; 1H NMR (300 MHz, CDCl3) delta 8.72 (d, J=2 Hz, 1H), 7.98 (dd, J=8, 2 Hz, 1H), 7.55 (d, J=8 Hz, 1H), 6.61 (t, J=55 Hz, 1H).
	With diethylamino-sulfur trifluoride; In chloroform; at 0 - 20℃;	A solution of 5-bromo-pyridine-2-carbaldehyde (1.0 mmol) in dry chloroform (5 mL) is cooled to 00C and N,Lambda/-diethylaminosulfur trifluoride (2.0 mmol) is slowly added under vigorous stirring. The reaction mixture is reacted 5 minutes at 00C and is then allowed to reach room temperature and is further stirred at this temperature overnight. The reaction is diluted by the addition of chloroform (15 mL), an aqueous saturated sodium carbonate solution (10 mL) is added drop wise and the resulting mixture is stirred for 10 minutes. The organic phase is collected and washed with water (10 mL), brine (10 mL), is dried over magnesium sulphate, filtered and concentrated under reduced pressure to afford the desired product which is used in the next step without further purification.
1.06 g		1 g 5-Bromo-pyridine-2-carboxaldehyde was dissolved in 50 mL DCM. The solution was cooled to -70C, then 1.55 mL diethylaminosulfurtrifluoride was added dropwise over 20 minutes. The suspension was stirred for 30 minutes at room temperature, then 10 mL water was added at 0C followed by slow addition of 20 mL saturated NaHC03 (gas formation). The phases were separated and 2 mL of 4N HC1 in dioxane is added to the organic phase which was concentrated in vacuo to provide 1.06 g product as yellow solid. HPLC-MS: Rt = 0.72 min (method X001 004), M+H =208 / 210.
1.06 g	With hydrogenchloride; diethylamino-sulfur trifluoride; In dichloromethane; at -70 - 20℃; for 0.833333h;	5-Bromo-2-(difluoromethyl)pyridine for Example 120 1 g 5-Bromo-pyridine-2-carboxaldehyde was dissolved in 50 mL DCM. The solution was cooled to -70 C., then 1.55 mL diethylaminosulfurtrifluoride was added dropwise over 20 minutes. The suspension was stirred for 30 minutes at room temperature, then 10 mL water was added at 0 C. followed by slow addition of 20 mL saturated NaHCO3 (gas formation). The phases were separated and 2 mL of 4N HCl in dioxane is added to the organic phase which was concentrated in vacuo to provide 1.06 g product as yellow solid. HPLC-MS: Rt=0.72 min (method X001-004), M+H=208/210.
1.06 g	With diethylamino-sulfur trifluoride; In dichloromethane; at -70 - 20℃; for 0.833333h;	Synthesis of 5-Bromo-2-(difluoromethyl)pyridine 3.3A solution of 1 g of 5-bromopyridine-2-carbaldehyde in 50 mL DCM was cooled to -70C, then 1 .55 mL diethylaminosulfurtrifluoride were added dropwise over 20 minutes. The suspension was stirred for 30 minutes at room temperature, then 10 mL water were added at 0C followed by slow addition of 20 mL saturated NaHC03 (gas formation). The phases were separated and 2 mL of 4M HCI in dioxane were added to the organic phase which was concentrated in vacuo to provide 1.06 g product as yellow solid. Analysis: HPLC-MS: Rt = 0.72 min (method D), M+H =208 / 210.

3
[ 845827-13-6 ]
[ 68-12-2 ]
6-difluoromethylpyridine-3-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%		To a solution of <strong>[845827-13-6]5-bromo-2-difluoromethylpyridine</strong> (B) (1.8 g, 8.6 mmol) in THF (40 mL) at 25 C. was added isopropylmagnesium chloride (2M, 8.6 mL, 17 mmol) dropwise. The reaction was allowed to stir for 2 h, then DMF (660 muL, 8.6 mmol) was added and the reaction was stirred for an additional 22 h. The reaction was quenched with 2M HCl and basified with 1M NaOH until pH 7 reached. The organic layer was separated and the aqueous layer was extracted with CH2Cl2. The combined organic layers were dried over Na2SO4, concentrated and purified by flash chromatography (10 percent EtOAc/hexanes) to furnish 6-difluoromethylpyridine-3-carbaldehyde (C) as an orange oil (320 mg, 24 percent).
24%		To a solution of <strong>[845827-13-6]5-bromo-2-difluoromethylpyridine</strong> (B) (1.8 g, 8.6 mmol) in THF (40 mL) at 25 C. was added isopropylmagnesium chloride (2M, 8.6 mL, 17 mmol) dropwise. The reaction was allowed to stir for 2 h, then DMF (660 muL, 8.6 mmol) was added and the reaction was stirred for an additional 22 h. The reaction was quenched with 2M HCl and basified with 1M NaOH until pH 7 reached. The organic layer was separated and the aqueous layer was extracted with CH2Cl2. The combined organic layers were dried over Na2SO4, concentrated and purified by flash chromatography (10 percent EtOAc/hexanes) to furnish 6-difluoromethylpyridine-3-carbaldehyde (C) as an orange oil (320 mg, 24 percent).
24%		To a solution of <strong>[845827-13-6]5-bromo-2-difluoromethylpyridine</strong> (B) (1.8 g, 8.6 mmol) in THF (40 mL) at 25 C. was added isopropylmagnesium chloride (2M, 8.6 mL, 17 mmol) dropwise. The reaction was allowed to stir for 2 h, then DMF (660 muL, 8.6 mmol) was added and the reaction was stirred for an additional 22 h. The reaction was quenched with 2M HCl and basified with 1M NaOH until pH 7 reached. The organic layer was separated and the aqueous layer was extracted with CH2Cl2. The combined organic layers were dried over Na2SO4, concentrated and purified by flash chromatography (10% EtOAc/hexanes) to furnish 6-difluoromethylpyridine-3-carbaldehyde (C) as an orange oil (320 mg, 24%).

24%		To a solution of <strong>[845827-13-6]5-bromo-2-difluoromethylpyridine</strong> (B) (1.8 g, 8.6 mmol) in THF (40 mL) at 25 C. was added isopropylmagnesium chloride (2M, 8.6 mL, 17 mmol) dropwise. The reaction was allowed to stir for 2 h, then DMF (660 muL, 8.6 mmol) was added and the reaction was stirred for an additional 22 h. The reaction was quenched with 2M HCl and basified with 1M NaOH until pH 7 reached. The organic layer was separated and the aqueous layer was extracted with CH2Cl2. The combined organic layers were dried over Na2SO4, concentrated and purified by flash chromatography (10% EtOAc/hexanes) to furnish 6-difluoromethylpyridine-3-carbaldehyde (C) as an orange oil (320 mg, 24%).
130 mg		To a solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (400 mg, 1 .92 mmol) in THF (2 mL) at 0C was added isopropylmagnesium chloride-lithium chloride complex (1 .3 M, 2.96 mL) dropwise. The reaction was allowed to stir at room temperature for 2 hours, then DMF (703 mg, 9.62 mmol) was added at 0C and the reaction was stirred for an additional 12 hours at room temperature. The reaction was quenched with 2M HCI (aq) and basified with 1 M NaOH (aq) until pH=7. The organic layer was separated and the aqueous layer was extracted with dichloromethane. The combined organic layers were dried over Na2S04and concentrated. The residue was purified by column chromatography (Si02, Petroleum ether/Ethyl acetate=1 /0 to 10:1 ) to give 6-(difluoromethyl)nicotinaldehyde (130 mg).
130 mg		To a solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (400 mg, 1.92 mmol) in THE (2 mL) at 0C wasadded isopropylmagnesium chloride-lithium chloride complex (1.3 M, 2.96 mL) dropwise. Thereaction was allowed to stir at room temperature for 2 hours, then DMF (703 mg, 9.62 mmol) was added at 0C and the reaction was stirred for an additional 12 hours at room temperature. The reaction was quenched with 2M HCI (aq) and basified with 1M NaOH (aq) until pH=7. The organic layer was separated and the aqueous layer was extracted with dichloromethane. The combinedorganic layers were dried over Na2SO4 and concentrated. The residue was purified by column chromatography (Si02, Petroleum ether/Ethyl acetate=1/0 to 10:1) to give 6- (difluoromethyl)nicotinaldehyde (130 mg).
130 mg		To a solution of 317 <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (400 mg, 1.92 mmol) in 166 THF (2 mL) at 0 C. was added isopropylmagnesium chloride-lithium chloride complex (1.3 M, 2.96 mL) dropwise. The reaction was allowed to stir at room temperature for 2 hours, then 28 DMF (703 mg, 9.62 mmol) was added at 0 C. and the reaction was stirred for an additional 12 hours at room temperature. The reaction was quenched with 2M 314 HCl (aq) and basified with 1M NaOH (aq) until pH=7. The organic layer was separated and the aqueous layer was extracted with dichloromethane. The combined organic layers were dried over Na2SO4 and concentrated. The residue was purified by column chromatography (SiO2, Petroleum ether/Ethyl acetate=1/0 to 10:1) to give 318 6-(difluoromethyl)nicotinaldehyde (130 mg).
130 mg		To a solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (400 mg, 1.92 mmol) in THF (2 mL) at 0C was added isopropylmagnesium chloride-lithium chloride complex (1.3 M, 2.96 mL) dropwise. The reaction was allowed to stir at room temperature for 2 hours, then DMF (703 mg, 9.62 mmol) was added at 0C and the reaction was stirred for an additional 12 hours at room temperature. The reaction was quenched with 2M HCI (aq) and basified with 1M NaOH (aq) until pH=7. The organic layer was separated and the aqueous layer was extracted with dichloromethane. The combined organic layers were dried over Na2S04 and concentrated. The residue was purified by column chromatography (S1O2, Petroleum ether/Ethyl acetate=l/0 to 10:1) to give 6- (difluoromethyl)nicotinaldehyde (130 mg).

4
[ 845827-13-6 ]
potassium vinyltrifluoroborate [ No CAS ]
[ 1186518-59-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With caesium carbonate;triphenylphosphine; palladium dichloride; In tetrahydrofuran; water; at 80℃; for 16h;	To a stirred suspension of potassium vinyltrifluoroborate (3.32 g, 24.8 mmol), PdCl2 (0.1 g, 0.56 mmol) and PPh3 (0.45 g, 1.71 mmol) in 60 mL of THF-H2O (9:1) were added Cs2CO3 (20.2 g, 62 mmol) and <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (4.3 g, 20.7 mmol). The resulting reaction mixture was heated to 80 0C and stirred for 16 h. After completion of the reaction, the reaction mixture was cooled to room temperature, treated with water and extracted with CH2Cl2. The organic layer was dried over anhydrous Na2SO4 and the solvents were evaporated in vacuo. The residue was purified by column chromatography (SiO2, 5% Et2O/pentane) to afford the title compound (2.46 g, 75% yield). MS: 156 [M+l]+; 1H-NMR (300 MHz, CDCl3): delta 8.64 (s, IH), 7.86 (d, IH, J= 8.3 Hz), 7.60 (d, IH, J= 8.3 Hz), 6.74 (dd, IH, J= 18, 11.2 Hz), 6.63 (t, IH, J= 55.6 Hz), 5.91 (d, IH, J= 18 Hz), 5.48 (d, IH, J= 11.2 Hz).

Reference： [1]Patent: WO2009/110985,2009,A2 .Location in patent: Page/Page column 58

5
[ 845827-13-6 ]
[ 57260-71-6 ]
[ 1258838-39-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium t-butanolate; CyJohnPhos;tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 100℃; for 0.5h;irradiated in a monomode microwave oven;	5-Bromo-2-difluoromethyl-pyridine (0.67 mmol), piperazine-1-carboxylic acid tert-butyi ester (0.61 mmol), sodium te/t-butoxide (0.93 mmol), tris- (dibenzylideneacetone)-dipalladium (0.013 mmol) and 2-(dicyclohexylphosphino)-biphenyl (0.036 mmol) are dissolved in dry toluene (5 mL) and the resulting mixture is irradiated in a monomode microwave oven for 30 minutes at 1000C. The reaction is then cooled down to room temperature and diethyl ether is added (15 mL). The precipitate formed is filtered and the filtrate is concentrated under reduced pressure to afford the desired product which is used in the next step without further purification.

Reference： [1]Patent: WO2010/146083,2010,A1 .Location in patent: Page/Page column 40-41

6
[ 223463-13-6 ]
[ 1438388-96-5 ]
[ 845827-13-6 ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 12090 - 12094
Angew. Chem.,2012,vol. 124,p. 12256 - 12260,5

7
[ 845827-13-6 ]
[ 201230-82-2 ]
[ 6638-79-5 ]
[ 1415090-27-5 ]

Yield	Reaction Conditions	Operation in experiment
48%		Combine <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (5.00 g, 24.03 mmol), N,O-dimethylhydroxylamine hydrochloride (3.52 g, 36.09 mmol), palladium(II) acetate (0.162 g, 0.722 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (0.695 g, 1.201 mmol), and potassium phosphate (tribasic) (15.3 g, 72.07 mmol) in m-xylene (50 mL). Purge the reaction vessel with carbon monoxide gas. Heat the solution to 100 C., and stir under an atmosphere of carbon monoxide for 16 hours. Safely purge the vessel in a well-ventilated area with nitrogen until it is free of carbon monoxide. Add water (200 mL) to quench the reaction. Adjust the pH of the mixture to 7 with a saturated sodium bicarbonate aqueous solution. Extract the mixture with EtOAc. Dry the combined organic extracts over sodium sulfate; filter; collect the filtrate; and concentrate the filtrate under reduced pressure. Purify the resulting residue by silica gel chromatography eluting with a 2:1 ratio of petroleum ether to EtOAc to give the title compound (2.5 g, 48% yield) as a clear oil. LCMS (m/z) 216 (M+1).

Reference： [1]Patent: US2012/302608,2012,A1 .Location in patent: Page/Page column 11

8
[ 845827-13-6 ]
[ 946578-33-2 ]

Reference： [1]Patent: US2013/288897,2013,A1

9
[ 845827-13-6 ]
5-(chloromethyl)-2-(difluoromethyl)pyridine [ No CAS ]

Reference： [1]Patent: US2013/288897,2013,A1

10
[ 845827-13-6 ]
[ 946578-35-4 ]

Reference： [1]Patent: US2013/288897,2013,A1

11
[ 223463-13-6 ]
[ 845827-13-6 ]

Reference： [1]Patent: US2013/288897,2013,A1

12
[ 845827-13-6 ]
[ 1523412-61-4 ]
[ 1523405-41-5 ]

Reference： [1]Patent: WO2013/190510,2013,A2 .Location in patent: Page/Page column 145

13
[ 845827-13-6 ]
methyl 4-amino-5-chloro-6'-(difluoromethyl)-3-fluoro-2,3'-bipyridine-6-carboxylate [ No CAS ]

Reference： [1]Patent: US2014/274703,2014,A1

14
[ 845827-13-6 ]
4-amino-5-chloro-6'-(difluoromethyl)-3-fluoro-[2,3'-bipyridine]-6-carboxylic acid [ No CAS ]

Reference： [1]Patent: US2014/274703,2014,A1

15
[ 845827-13-6 ]
[ 73183-34-3 ]
[ 1220696-57-0 ]

Yield	Reaction Conditions	Operation in experiment
89%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 20 - 100℃; for 1h;Inert atmosphere;	To a solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (1.0 g, 4.8 mmol) and bis(pinacolato)diboron (1.34 g, 5.3 mmol) in dioxane (5 mL) was added potassium acetate (1.4 g, 14.4 mmol) at room temperature. Nitrogen gas was bubbled through the mixture for 5 mins and 1 ,1 '-bis(diphenylphosphino)ferrocenepalladium(ll) chloride (264 mg, 0.36 mmol) was then added. The mixture was heated at 100 C for 1 hour. The reaction mixture was then diluted with EtOAc (50 mL), filtered over Celite and washed with EtOAc (50 mL). The filtrate was concentrated at reduced pressure and the residue was purified by Biotage Isolera chromatography [SNAP Cartridge KP-Sil 50 g; 0-100% EtOAc in heptane, 16 column volumes]. The product containing fractions were combined and concentrated in vacuo to afford the title compound (1.15 g, 89% yield) as pale yellow crystalline solid.1H NMR (500 MHz, Chloroform-d) delta [ppm] 8.97 (s, 1 H), 8.21 (dd, J = 7.7, 1 .4 Hz, 1 H), 7.62 (d, J = 7.7 Hz, 1 H), 6.64 (t, J = 55.4 Hz, 1 H), 1.36 (s, 12H).LCMS (Analytical Method A): Rt = 0.78 mins, MS (ESIpos) m/z = 173.9 (Mass of boronic acid + H)
89%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 1h;Inert atmosphere;	To a solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (1 .0 g, 4.8 mmol) and bis(pinacolato)diboron (1 .34 g, 5.3 mmol) in dioxane (5 mL) at RT was added potassium acetate (1 .4 g, 14.4 mmol). Nitrogen gas was bubbled through the mixture for 5 mins and 1,1 '-bis(diphenylphosphino)ferrocenepalladium(ll) chloride (264 mg, 0.36 mmol) was added and the mixture heated at 100 C for 1 hour. The reaction mixture was then diluted with EtOAc (50 mL), filtered over Celite and washed with EtOAc (50 mL). The filtrate was concentrated at reduced pressure and the residue purified by Biotage Isolera chromatography (Biotage SNAP Cartridge KP-Sil 50 g; eluting with 0-100% EtOAc in heptane) to give the title compound (1 .15 g, 89% yield) as a pale yellow crystalline solid. 1H NMR (500 MHz, chloroform-d) delta [ppm] 8.97 (s, 1 H), 8.21 (dd, J = 7.7, 1.4 Hz, 1 H), 7.62 (d, J = 7.7 Hz, 1 H), 6.64 (t, J = 55.4 Hz, 1 H), 1 .36 (s, 12H). LCMS (Analytical Method A): Rt = 0.78 mins, MS (ESIPos) m/z = 173.9 (mass of boronic acid + H)
82%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 0.75h;	General procedure: Tributyl(thiazol-4-yl)stannane Synthesis of 3-Methyl-7 -(4,4,5, 5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 ,2,4,5-tetrahydro- 3-benzazepine 4.3100 mg of 7-bromo-3-methyl-1 ,2,4,5-tetrahydro-3-benzazepine, 127 mg bis-(pinacolato)- diboron, 20 mg 1 , -bis(diphenylphospino)ferrocenedichloropalladium(ll) and 123 mg potassium acetate were suspended in 2 mL dioxane and the mixture stirred at 100 C for 1 .25 h. The mixture was diluted after cooling with dioxane, filtered through Celite, washed with dioxane and the solvent was evaporated in vacuo to yield 220 mg (92 %, content 50 %) 3-methyl-7-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 ,2,4,5-tetrahydro-3-benzazepine 4.3 as solid, which was used in the next step without further purification.

	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 23 - 80℃; for 24h;Inert atmosphere; Sealed tube;	Example 33 Preparation of 2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Dichloro[1,1'-bis(diphenylphosphino)ferrocene]-palladium(II) (42 mg, 0.058 mmol, 0.03 equiv), potassium acetate (570 mg, 5.8 mmol, 3.0 equiv), and diboron bis(pinocol) ester (490 mg, 1.9 mmol, 1.0 equiv) were sequentially added to a stirred solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (400 mg, 1.9 mmol, 1.0 equiv) in N,N-dimethylformamide (4.8 mL) at 23 C. The resulting dark brown mixture was sealed under nitrogen, heated to 80 C., and stirred for 24 h. The cooled reaction mixture was diluted with water (400 mL) and extracted with Et2O (4*100 mL). The combined organic layers were dried (MgSO4), gravity filtered, and concentrated by rotary evaporation to afford the title compound as a brown semisolid (500 mg, 99% crude yield): IR (neat film) 2996 (s), 2935 (w), 1668 (w), 1600 (m) cm-1; 1H NMR (300 MHz, CDCl3) delta 8.96 (br s, 1H), 8.21 (dd, J=8, 1.5 Hz, 1H), 7.62 (d, J=8 Hz, 1H), 6.64 (t, J=55 Hz, 1H), 1.36 (s, 9H).
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 1h;Inert atmosphere;	[00467] To a mixture of Example 82a (50 mg, 0.24 mmol), Example 82b (66 mg, 0.26 mmol), and KOAc (47 mg, 0.48 mmol) in Dioxane (2 mL) was added Pd(dppf)Cl2 (17 mg, 0.024 mmol). Then the mixture was degassed by bubbling N2 through the solution for 2 min using a syringe needle. After heated at 100C for 1 h, the mixture was cooled to r.t. and filtered. The filtrate Example 82c (2 mL) was used for next step directly. LCMS [M+l]+ = 256.0

Reference： [1]Patent: WO2018/114783,2018,A1 .Location in patent: Page/Page column 189
[2]Patent: WO2018/114786,2018,A1 .Location in patent: Page/Page column 135-136
[3]Patent: WO2015/140054,2015,A1 .Location in patent: Page/Page column 46
[4]Patent: US2014/274703,2014,A1 .Location in patent: Paragraph 0259; 0260
[5]Patent: WO2019/51265,2019,A1 .Location in patent: Paragraph 00467

16
[ 845827-13-6 ]
(S)-N-[(1R)-1-[6-(difluoromethyl)pyridin-3-yl]ethyl]-2-methylpropane-2-sulfinamide [ No CAS ]

Reference： [1]Patent: WO2016/91776,2016,A1

17
[ 845827-13-6 ]
[ 97674-02-7 ]
[ 1256821-01-8 ]

Yield	Reaction Conditions	Operation in experiment
87%		To a degassed solution of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (1 g, 4.81 mmol) and tributyl(1-ethoxyethenyl)stannane (1.95 mL, 5.77 mmol) in DMF (20 mL) under N2 was added PdCI2(PPh3)2 (34 mg, 0.05 mmol). The reaction was stirred at 100 C for 2.5 h. The reaction mixture was diluted with ether (40 mL) and treated with aqueous KF solution (1.4 g of KF in 40 mL water). The mixture was stirredvigorously for 1 h before being filtered through Celite. The filtrate was diluted with ethyl acetate (50 mL), washed with saturated sodium bicarbonate solution, then brine, dried over MgSO4, filtered and concentrated under reduced pressure. The crude material was suspended in THF (20 mL) and 2M HCI (20 mL) was added. The solution was stirred vigorously for 1 5 minutes at RT before being concentratedto remove THF, then extracted with DCM (3 x 50 mL). The combined organics were dried over MgSO4, filtered and concentrated under reduced pressure. The crude material was purified by Biotage Isolera chromatography (silica gel, eluting with heptane-EtOAc, 1:0 to 4:1) to afford 730mg (87% yield) of the title compound as a colourless oil.1H NMR (500MHz, DMSO-d6): 6 [ppm] 9.20 (d, J = 1.6 Hz, 1H), 8.47 (dd, J = 8.1, 2.1 Hz, 1H), 7.86 (d, J = 8.1 Hz, 1H), 7.05 (t, J = 54.6 Hz, 1H), 2.67 (5, 3H).LCMS (Analytical Method A) Rt = 0.94 mm, MS (ESIpos): m/z = 171 .9 (M+H).
68%	With tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 100℃; for 2h;	Into a 500-mL 4-necked round-bottom flask, was placed a solution of 5-bromo-2- (difluoromethyl)pyridine (18 g, 86.54 mmol, 1.00 equiv) in dioxane (180 mL), tributyl(iethoxyethenyl)stannane (35 g, 96.91 mmol, 1 .12 equiv), tetrakis(triphenylphosphane) palladium (3 g, 2.60 mmol, 0.03 equiv). The resulting solution was stirred for 2 h at 1 00CC. The reaction mixture was cooled with a water bath. The reaction was then quenched by theaddition of 250 mL of (2N) HCI. The pH value of the solution was adjusted to 8 with sodium carbonate (2 mol/L). The resulting solution was extracted with 3x500 mL of ethyl acetate andthe organic layers were combined. The resulting mixture was washed with 1x200 mL of H20. The resulting mixture was washed with 1x200 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:10). This resulted in lOg (68%) of 1-[6-(difluoromethyl)pyridin-3-yl]ethan-1 -one as yellow oil.
68%	With tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 100℃; for 2h;	Into a 500-mL 4-necked round-bottom flask, was placed a solution of 5-bromo-2- (difluoromethyl)pyridine (18 g, 86.54 mmol, 1.00 equiv) in dioxane (180 ml_), tributyl(1- ethoxyethenyl)stannane (35 g, 96.91 mmol, 1.12 equiv), tetrakis(triphenylphosphane) palladium (3 g, 2.60 mmol, 0.03 equiv). The resulting solution was stirred for 2 h at 100C. The reaction mixture was cooled with a water bath. The reaction was then quenched by the addition of 250 ml. of (2N) HCI. The pH value of the solution was adjusted to 8 with sodium carbonate (2 mol/L). The resulting solution was extracted with 3x500 mL of ethyl acetate and the organic layers were combined. The resulting mixture was washed with 1x200 mL of water. The resulting mixture was washed with 1x200 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1 :10). This resulted in 10 g (68%) of 1-[6- (difluoromethyl)pyridin-3-yl]ethan-1-one as yellow oil.

Reference： [1]Patent: WO2016/91776,2016,A1 .Location in patent: Page/Page column 385
[2]Patent: WO2018/146010,2018,A1 .Location in patent: Page/Page column 82; 83
[3]Patent: WO2019/101643,2019,A1 .Location in patent: Page/Page column 64

18
[ 845827-13-6 ]
tert-butyl N-[(1S)-1-[6-(difluoromethyl)pyridine-3-yl]-3-hydroxypropyl]-N-hydroxycarbamate [ No CAS ]

Reference： [1]Patent: WO2017/96301,2017,A1

19
[ 845827-13-6 ]
tert-butyl (3S)-3-[6-(difluoromethyl)pyridin-3-yl]-1,2-oxazolidine-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2017/96301,2017,A1

20
[ 845827-13-6 ]
2-(difluoromethyl)-5-[(3S)-1,2-oxazolidin-3-yl]pyridine [ No CAS ]

Reference： [1]Patent: WO2017/96301,2017,A1

21
[ 845827-13-6 ]
1-[(3S)-3-[6-(difluoromethyl)pyridin-3-yl]-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one [ No CAS ]

Reference： [1]Patent: WO2017/96301,2017,A1

22
[ 845827-13-6 ]
[ 107-02-8 ]
(2E)-3-[6-(difluoromethyl)pyridine-3-yl]prop-2-enal [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47%	With trans-di(mu-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II); sodium acetate; In acetonitrile; at 140℃; for 1.75h;Inert atmosphere; Microwave irradiation;	INTERMEDIATE 83 PREPARATION OF (2E)-3-[6-(DIFLUOROMETHYL)PYRIDIN-3-YL]PROP-2-ENAL A mixture of <strong>[845827-13-6]5-bromo-2-(difluoromethyl)pyridine</strong> (1770 mg, 8.5 mmol), trans-di(mu- acetato)bis[o-(di-o-tolyl-phosphino)benzyl]dipalladium(II) (1600 mg, 1.7 mmol) and sodium acetate (797 mg, 9.35 mmol) was introduced into a microwave reaction tube under nitrogen. The tube was dried under vacuum, then acetonitrile (10 mL) and 2-propenal (4.66 mL, 30.6 mmol) were added consecutively to the reaction mixture. The mixture was heated in a microwave oven to 140C (7 cycles of 15 min each). After cooling, the solid was filtered and washed with MeOH, and the filtrate was concentrated under reduced pressure. The crude product was purified by column chromatography (cyclohexane/EtOAc, 100:0 to 0:100) to afford the title compound (825 mg, 47%) as an orange oil. 1H NMR (400MHz, CDCl3) G 9.78 (d, J=7.5 Hz, 1H), 8.83 (d, J=1.0 Hz, 1H), 8.05 (dd, J=8.2, 2.1 Hz, 1H), 7.74 (d, J=8.3 Hz, 1H), 7.53 (d, J=16.3 Hz, 1H), 6.89-6.52 (m, 2H). LC-MS (Method A): m/z = 184.1 [M+H]+, 0.69 min.

Reference： [1]Patent: WO2017/96301,2017,A1 .Location in patent: Page/Page column 110; 111

23
[ 845827-13-6 ]
tert-butyl 2-[6-(difluoromethyl)pyridin-3-yl]oxy}-7-azaspiro[3.5]nonane-7-carboxylate [ No CAS ]

Reference： [1]Patent: US2018/208607,2018,A1
[2]Patent: US2018/208608,2018,A1

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Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.01
TPSA :	12.89 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.45

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Log S (ESOL) :	-2.89
Solubility :	0.266 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.63 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0673 mg/ml ; 0.000324 mol/l
Class :	Soluble

[ CAS No. 845827-13-6 ] 5-Bromo-2-(difluoromethyl)pyridine

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[ 845827-13-6 ] Synthesis Path-Downstream 1~23

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