[ CAS No. 407-20-5 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 407-20-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 407-20-5 ]

SDS Specification

Alternatived Products of [ 407-20-5 ]

Product Details of [ 407-20-5 ]

CAS No. :	407-20-5	MDL No. :	MFCD04112555
Formula :	C₅H₃BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNNNBQRRIHKFLI-UHFFFAOYSA-N
M.W :	175.99	Pubchem ID :	820206
Synonyms :

Calculated chemistry of [ 407-20-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.89
TPSA :	12.89 ?2

Pharmacokinetics

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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.532 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-1.52
Solubility :	5.27 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.124 mg/ml ; 0.000703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 407-20-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 407-20-5 ]

* 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.

Upstream synthesis route of [ 407-20-5 ]
Downstream synthetic route of [ 407-20-5 ]

[ 407-20-5 ] Synthesis Path-Upstream 1~2

1
[ 407-20-5 ]
[ 1211540-92-9 ]

Yield	Reaction Conditions	Operation in experiment
89%	Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -70℃; for 1 h; Stage #2: With hexachloroethane In tetrahydrofuran; hexane at -78 - 20℃;	To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78°C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20°C then cooled back down to -78°C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70°C (approx 30 mins). The reaction mixture was stirred at - 78°C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 niL) was then added dropwise, keeping temperature below -70°C (over approx 30 mins). The mixture was stirred at -78°C for 20 minutes, allowed to warm to room temperature, cooled back to 0°C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS04), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown011 that turned to a crystalline solid on standing, 11.85 g, 89percent). XH NMR (DMSO-d6) δ 8.78 (s, 1H), 8.76 (s, 1H). [00372] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60percent). XH NMR (DMSO-d6) δ 8.77 (s, 1H), 8.75 (s, 1H).
89%	Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -70℃; for 1 h; Stage #2: With hexachloroethane In tetrahydrofuran; hexane at -78 - -70℃; for 0.833333 h;	Preparation 10: (l-(3-amino-5-fluoropyridin-4-yl)piperidin-4-yl)(4-methylpiperazin-l- yl)methanone (hydrochloride) 17b Scheme 5 Step 1: 3-bromo-4-chloro-5-fluoropyridine hydrochloride 18 [00261] To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78°C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20°C then cooled back down to -78°C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70°C (approx 30 mins). The reaction mixture was stirred at - 78°C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70°C (over approximately 30 mins). The mixture was stirred at -78°C for 20 minutes, allowed to warm to room temperature, cooled back to 0°C and quenched with water (100 rnL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS0₄), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 1 1.85 g, 89percent). ^lH NMR (DMSO-d6) δ 8.78 (s, 1H), 8.76 (s, 1H). [00262] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60percent). ^XH NMR (DMSO-d6) δ 8.77 (s, 1H), 8.75 (s, 1H).
89%	Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -70℃; for 1 h; Stage #2: With hexachloroethane In tetrahydrofuran; hexane at -78 - -70℃; for 0.833333 h;	Preparation 9: (l-(3-amino-5-fluoropyridin-4-yl)piperidin-4-yl)(4-methylpiperazin-l- yl)methanone (hydrochloride) 17 Scheme 4 Step 1: 3-bromo-4-chloro-5-fluoropyridine hydrochloride 18 [00264] To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78°C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20°C then cooled back down to -78°C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70°C (approx 30 mins). The reaction mixture was stirred at - 78°C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70°C (over approx 30 mins). The mixture was stirred at -78°C for 20 minutes, allowed to warm to room temperature, cooled back to 0°C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS0₄), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown 011 that turned to a crystalline solid on standing, 11.85 g, 89percent). 1H NMR (DMSO-d6) δ 8.78 (s, 1H), 8.76 (s, 1H). [00265] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60percent). 1H NMR (DMSO-d6) δ 8.77 (s, 1H), 8.75 (s, 1H).

89%	Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -70℃; for 1 h; Stage #2: With hexachloroethane In tetrahydrofuran; hexane at -78 - -70℃; for 0.833333 h;	To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78°C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20°C then cooled back down to -78°C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70°C (approx 30 mins). The reaction mixture was stirred at - 78°C for 30 mm and a solution of 1,1,1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70°C (over approx 30 mins). The mixture was stirred at -78°C for 20 minutes, allowed to warm to room temperature, cooled back to 0°C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (Mg504), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 11.85 g, 89percent). ‘H NMR (DMSO-d6) ? 8.78 (s, 1H), 8.76 (s, 1H).
89%	Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -70℃; for 1 h; Stage #2: With hexachloroethane In tetrahydrofuran; hexane at -78 - -70℃; for 0.833333 h;	To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78° C., was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20° C. then cooled back down to -78° C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70° C. (approx 30 mins). The reaction mixture was stirred at -78° C. for 30 min and a solution of 1,1,1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70° C. (over approx 30 mins). The mixture was stirred at -78° C. for 20 minutes, allowed to warm to room temperature, cooled back to 0° C. and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2), brine (1), dried (MgSO₄), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (100 mL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 11.85 g, 89percent). ¹H NMR (DMSO-d6) δ 8.78 (s, 1H), 8.76 (s, 1H).
70%	With lithium diisopropyl amide In tetrahydrofuran; hexachloroethane at -78 - 20℃; for 2.25 h;	To a solution of LDA (2.0 mol/L THF solution, 8.9 mL, 18 mmol) in THF (45 mL) which was cooled to -78°Cwas added dropwise a solution of compound (VII-16) (2.60 g, 14.8 mmol) in THF (12 mL), and the mixture was stirredat -78°C for 45 min. To the reaction mixture was added dropwise a solution of hexachloroethane (3.85 g, 16.3 mmol) inTHF (12 mL), and the mixture was stirred at -78°C for 30 min, warmed to room temperature and stirred for 1 hr. Thereaction was discontinued by adding saturated aqueous ammonium chloride solution, and the mixture was extractedwith ethyl acetate. The organic layer was washed successively with saturated aqueous ammonium chloride solution andsaturated brine, and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, andthe residue was purified by silica gel column chromatography (n-hexane:ethyl acetate = 97:3 →85:15) to give compound(VII-17) (yield 2.18 g, 70percent) as a pale-yellow solid
70%	Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.75 h; Stage #2: With hexachloroethane In tetrahydrofuran at -78 - 20℃; for 1.5 h;	LDA (2.0 mol / L THF solution cooled to -78 ° C.,8.9 mL, 18 mmol) in THF (45 mL)Compound (VII-16) (2.60 g, 14.8 mmol)In THF (12 mL) was added dropwise,And the mixture was stirred at -78 ° C. for 45 minutes.A solution of hexachloroethane (3.85 g, 16.3 mmol) in THF (12 mL) was added dropwise to the reaction solution,After stirring at -78 ° C. for 30 minutes,The mixture was warmed to room temperature and stirred for 1 hour.A saturated aqueous solution of ammonium chloride was added to stop the reaction, followed by extraction with ethyl acetate.The organic layer was washed with a saturated aqueous ammonium chloride solution,And then washed successively with saturated brine,And dried over anhydrous sodium sulfate.The solvent was distilled off under reduced pressure,The residue was purified by silica gel column chromatography (n-hexane: ethyl acetate = 97: 3 → 85: 15)To give Compound (VII-17)(Yield 2.18 g, Yield 70percent)As a pale yellow solid.

Reference： [1] Patent: WO2014/89379, 2014, A1, . Location in patent: Paragraph 00371; 00372
[2] Patent: WO2014/143240, 2014, A1, . Location in patent: Paragraph 00260-00261
[3] Patent: WO2014/143242, 2014, A1, . Location in patent: Paragraph 00263-00264
[4] Patent: WO2015/84384, 2015, A1, . Location in patent: Paragraph 00243
[5] Patent: US2015/158868, 2015, A1, . Location in patent: Paragraph 0309; 0310
[6] Patent: EP3351533, 2018, A1, . Location in patent: Paragraph 0282; 0283
[7] Patent: JP2018/145180, 2018, A, . Location in patent: Paragraph 0283; 0284; 0285
[8] Patent: WO2012/148808, 2012, A1, . Location in patent: Page/Page column 54
[9] Patent: US2015/158872, 2015, A1,

2
[ 407-20-5 ]
[ 75-03-6 ]
[ 1374655-69-2 ]

Reference： [1] Patent: WO2013/43521, 2013, A1, . Location in patent: Page/Page column 37

[ 407-20-5 ] Synthesis Path-Downstream 1~5

1
[ 407-20-5 ]
[ 68-12-2 ]
[ 1227573-02-5 ]

Yield	Reaction Conditions	Operation in experiment
60.3%		Diisopropylamine (5.7 g, 28.4 mmol, 2.0 eq) was dissolved in anhydrous THF (200.0 mL), and the reaction mixture was cooled to -60 °C~ -65 °C, then n-ButLi (35.5 mL, 56.8 mmol, 2.0 eq) was added dropwise. The reaction mixture was stirred at the same temperature for 30.0 min, then 3-bromo-5-fluoropyridine (5.0 g, 28.4 mmol, 1.0 eq) in anhydrous THF (50.0 mL) was added to the reaction mixture at -60 °C~-65 °C and stirred at this temperature for 30 min. then DMF (2.5 g, 34.1 mmol, 1.2 eq) was added to the reaction mixture in one portion and stirred at this temperature for 30 min. The reaction was quenched by MeOH, then H4C1 solution was added, diluted by EA (200.0 mL), extracted by EA (200.0 mL X 3), washed by brine, concentrated. The resulting residue was purified by column chromatography (PE:EA = 3 : 1) to provide 3-bromo-5- fluoroisonicotinaldehyde (3.5 g, 60.3percent) as brown oil. LCMS (M+H+) m/z calculated 204.1, found 204.2.
22%		Step 1: 3-Bromo-5-fluoroisonicotinaldehyde To a LDA solution (1M in hexanes/THF, 12.55 mL, 12.55 mmol) was added a solution of 3-bromo-5-fluoropyridine (1.84 g, 10.46 mmol) in THF (20 ml) at -78° C. dropwise. The mixture was stirred at -78° C. for 1 h. Then DMF (1.62 mL, 1.53 g, 20.91 mmol) was added to the reaction mixture. After stirring at -78° C. for 30 min, the reaction mixture was quenched with aq. sat. NaHCO3 solution followed by extracting with EtOAC three times and DCM twice. All the organic layers were combined and dried over anhydrous Na2SO4. The solid was filtered out. Volatiles were removed under reduced pressure and the residue was purified with silica-gel chromatography (DCM) to afford the title compound (0.478 g, 22percent). 1H NMR (400 MHz, chloroform-d3) delta ppm=10.36 (s, 1H), 8.75 (s, 1H), 8.63-8.57 (m, 1H).
		n-Bu (16 M in hexanes, 2,250 mL, 3.60 mrnol) was added dropwise to a solution of dsisopropylamine (0.556 nil, 3,90 mmoi) in THF (20 ml) at -78 0C under innert gas (M2). The resulting mixture was warmed up to ~ -50 0C and stirred for 10 min and cooied again to -78 0C. A solution of 3-bromo-5-fluoropyridine (528 mg. 3 mmoi) in THF (5 ml) was added dropwise at this temperature. The reaction mixture turned from clear light brown to heterogenous light brown. After 30 min, DMF (0.256 ml, 3.30 mmoi) was added dropwise and the resulting mixture was stirred for 30 min. The reaction was quenched by MeOH then NH4C. (saturated solution) and warmed up to room temperature. After concentration, the residue was dissolved in CH2Ci2 and washed with NaHCOS (Saturated solution). After drying over Na2SO4, concentration, the residue was purified by column (Heptane to CH2CS2) and yielded sightiy yellow crystal (380 mg). 1H NMR (400,3 MHz, CDCb): 6 8.58 (s, 1H), 8.72 (s, 1H), 10.33 (s, 1 H),

Step 2: 3-Bromo-5-fluoro-pyridine-4-carbaldehyde (15b)n-BuLi (13.85 mL, 22.16 mmol) was added to a solution of diisopropylamine (3.16 mL, 22.16 mmol) in THF (50 mL) at -78 °C. After 30 min, 3-bromo-5-fluoropyridine (3.0 g, 17.05 mmol) in THF (25 mL) was added dropwise. The mixture was stirred for 1 hr, and then DMF (3.96 mL, 51.1 mmol) was added dropwise. Saturated aqueous NaHC03 was added and the cooling bath was removed. The mixture was shaken with ethyl acetate and the organic phase was washed with brine, dried over MgS04, and concentrated in vacuo. The residue was purified by silica gel flash chromatography employing dichloromethane-methanol, 9:1 to give 3-fluoro-5-(1 -oxo-1, 3-dihydro-isobenzofuran-5-yl)-pyridine-4-carbaldehyde. 1H NMR (400 MHz, DMSO-de) delta ppm 8.81 (d, J=1.4 Hz, 1 H), 8.83 (s, 1 H), 10.17 (s, 1 H)

Reference： [1]Patent: WO2018/11628,2018,A1 .Location in patent: Paragraph 00661
[2]Patent: US2018/111932,2018,A1 .Location in patent: Paragraph 0406; 0407
[3]Patent: WO2010/130773,2010,A2 .Location in patent: Page/Page column 77-78
[4]Patent: WO2011/61168,2011,A1 .Location in patent: Page/Page column 61

2
[ 407-20-5 ]
[ 1211540-92-9 ]

Yield	Reaction Conditions	Operation in experiment
89%		To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20C then cooled back down to -78C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70C (approx 30 mins). The reaction mixture was stirred at - 78C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 niL) was then added dropwise, keeping temperature below -70C (over approx 30 mins). The mixture was stirred at -78C for 20 minutes, allowed to warm to room temperature, cooled back to 0C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS04), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown011 that turned to a crystalline solid on standing, 11.85 g, 89%). XH NMR (DMSO-d6) delta 8.78 (s, 1H), 8.76 (s, 1H). [00372] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60%). XH NMR (DMSO-d6) delta 8.77 (s, 1H), 8.75 (s, 1H).
89%		Preparation 10: (l-(3-amino-5-fluoropyridin-4-yl)piperidin-4-yl)(4-methylpiperazin-l- yl)methanone (hydrochloride) 17b Scheme 5 Step 1: 3-bromo-4-chloro-5-fluoropyridine hydrochloride 18 [00261] To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20C then cooled back down to -78C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70C (approx 30 mins). The reaction mixture was stirred at - 78C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70C (over approximately 30 mins). The mixture was stirred at -78C for 20 minutes, allowed to warm to room temperature, cooled back to 0C and quenched with water (100 rnL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS04), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 1 1.85 g, 89%). lH NMR (DMSO-d6) delta 8.78 (s, 1H), 8.76 (s, 1H). [00262] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60%). XH NMR (DMSO-d6) delta 8.77 (s, 1H), 8.75 (s, 1H).
89%		Preparation 9: (l-(3-amino-5-fluoropyridin-4-yl)piperidin-4-yl)(4-methylpiperazin-l- yl)methanone (hydrochloride) 17 Scheme 4 Step 1: 3-bromo-4-chloro-5-fluoropyridine hydrochloride 18 [00264] To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20C then cooled back down to -78C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70C (approx 30 mins). The reaction mixture was stirred at - 78C for 30 min and a solution of 1, 1, 1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70C (over approx 30 mins). The mixture was stirred at -78C for 20 minutes, allowed to warm to room temperature, cooled back to 0C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (MgS04), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown 011 that turned to a crystalline solid on standing, 11.85 g, 89%). 1H NMR (DMSO-d6) delta 8.78 (s, 1H), 8.76 (s, 1H). [00265] To a solution of 3-bromo-4-chloro-5-fluoro-pyridine (7.56 g, 32.18 mmol) in pentane (100 mL) was added hydrogen chloride (2M in ether) (17.7 mL of 2 M, 35.4 mmol). An off-white precipitate formed instantly. The mixture was stirred for 5 minutes then the solid was collected by filtration, washed with pentane and dried by suction to afford the desired product as an off-white solid (4.79 g, 60%). 1H NMR (DMSO-d6) delta 8.77 (s, 1H), 8.75 (s, 1H).

89%		To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78C, was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20C then cooled back down to -78C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70C (approx 30 mins). The reaction mixture was stirred at - 78C for 30 mm and a solution of 1,1,1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70C (over approx 30 mins). The mixture was stirred at -78C for 20 minutes, allowed to warm to room temperature, cooled back to 0C and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2x), brine (lx), dried (Mg504), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (lOOmL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 11.85 g, 89%). ?H NMR (DMSO-d6) oe 8.78 (s, 1H), 8.76 (s, 1H).
89%		To a solution of diisopropylamine (6.899 g, 9.555 mL, 68.18 mmol) in THF (75 mL) cooled to -78 C., was added butyllithium (25 mL of 2.5 M in hexanes, 62.5 mmol). The reaction mixture was allowed to warm to -20 C. then cooled back down to -78 C. A solution of 3-bromo-5-fluoro-pyridine (10 g, 56.82 mmol) in THF (25 mL) was added dropwise keeping temperature below -70 C. (approx 30 mins). The reaction mixture was stirred at -78 C. for 30 min and a solution of 1,1,1,2,2,2-hexachloroethane (14.8 g, 62.5 mmol) in THF (20 mL) was then added dropwise, keeping temperature below -70 C. (over approx 30 mins). The mixture was stirred at -78 C. for 20 minutes, allowed to warm to room temperature, cooled back to 0 C. and quenched with water (100 mL). EtOAc (400 mL) was then added, and organic layer separated, washed with water (2), brine (1), dried (MgSO4), filtered and concentrated in vacuo to leave a brown solid. The solid was triturated in pentane (100 mL) for 10 minutes, then filtered. The filtrate was concentrated in vacuo to afford product as a brown oil that turned to a crystalline solid on standing, 11.85 g, 89%). 1H NMR (DMSO-d6) delta 8.78 (s, 1H), 8.76 (s, 1H).
70%	With lithium diisopropyl amide; In tetrahydrofuran; hexachloroethane; at -78 - 20℃; for 2.25h;	To a solution of LDA (2.0 mol/L THF solution, 8.9 mL, 18 mmol) in THF (45 mL) which was cooled to -78Cwas added dropwise a solution of compound (VII-16) (2.60 g, 14.8 mmol) in THF (12 mL), and the mixture was stirredat -78C for 45 min. To the reaction mixture was added dropwise a solution of hexachloroethane (3.85 g, 16.3 mmol) inTHF (12 mL), and the mixture was stirred at -78C for 30 min, warmed to room temperature and stirred for 1 hr. Thereaction was discontinued by adding saturated aqueous ammonium chloride solution, and the mixture was extractedwith ethyl acetate. The organic layer was washed successively with saturated aqueous ammonium chloride solution andsaturated brine, and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, andthe residue was purified by silica gel column chromatography (n-hexane:ethyl acetate = 97:3 ?85:15) to give compound(VII-17) (yield 2.18 g, 70%) as a pale-yellow solid
70%		LDA (2.0 mol / L THF solution cooled to -78 C.,8.9 mL, 18 mmol) in THF (45 mL)Compound (VII-16) (2.60 g, 14.8 mmol)In THF (12 mL) was added dropwise,And the mixture was stirred at -78 C. for 45 minutes.A solution of hexachloroethane (3.85 g, 16.3 mmol) in THF (12 mL) was added dropwise to the reaction solution,After stirring at -78 C. for 30 minutes,The mixture was warmed to room temperature and stirred for 1 hour.A saturated aqueous solution of ammonium chloride was added to stop the reaction, followed by extraction with ethyl acetate.The organic layer was washed with a saturated aqueous ammonium chloride solution,And then washed successively with saturated brine,And dried over anhydrous sodium sulfate.The solvent was distilled off under reduced pressure,The residue was purified by silica gel column chromatography (n-hexane: ethyl acetate = 97: 3 ? 85: 15)To give Compound (VII-17)(Yield 2.18 g, Yield 70%)As a pale yellow solid.
		To a stirred solution of diisopropylamine (0.48 mL, 0.0034 mol) in dry tetrahydrofuran (10 mL) was added 1.6 M rc-butyl lithium in hexane (2.39 mL, 0.00369 mol) drop wise under nitrogen atmosphere at -78 C and stirred for 30 min at -78 C. To the above stirred mixture was added a solution of 3-bromo-5-fiuoropyridine (0.5 g, 0.00284 mol) in dry tetrahydrofuran at -78 C and stirred for 45 min. After 45 min, a solution of hexachloroethane in dry tetrahydrofuran was added to the above reaction mixture at -78 C and stirred for 30 min at -78 C. The reaction mixture was slowly warmed to RT and stirred for 1 h. The reaction was quenched with saturated solution of ammonium chloride (10 mL) and extracted with diethyl ether (25 mL x 3). The combined organic layer was washed with water, saturated aqueous sodium chloride solution, dried over anhydrous sodium sulphate and evaporated. The obtained crude was purified with silica gel chromatography by hexane to afford the title compound. lH NMR (400 MHz,CDC13) delta: 8.58 (s, 1 H), 8.43 (s, 1 H). MS (M+l): 209.9.

Reference： [1]Patent: WO2014/89379,2014,A1 .Location in patent: Paragraph 00371; 00372
[2]Patent: WO2014/143240,2014,A1 .Location in patent: Paragraph 00260-00261
[3]Patent: WO2014/143242,2014,A1 .Location in patent: Paragraph 00263-00264
[4]Patent: WO2015/84384,2015,A1 .Location in patent: Paragraph 00243
[5]Patent: US2015/158868,2015,A1 .Location in patent: Paragraph 0309; 0310
[6]Patent: EP3351533,2018,A1 .Location in patent: Paragraph 0282; 0283
[7]Patent: JP2018/145180,2018,A .Location in patent: Paragraph 0283; 0284; 0285
[8]Patent: WO2012/148808,2012,A1 .Location in patent: Page/Page column 54
[9]Patent: US2015/158872,2015,A1

3
[ 407-20-5 ]
[ 75-03-6 ]
[ 1374655-69-2 ]

Yield	Reaction Conditions	Operation in experiment
		?-butyl lithium (92.3 mL, 0.147 mol, 1.6 M) was added to a solution of diisopropyl amine (20.1 mL, 0.147 mol) in tetrahydrofuran (120 mL) at -78 C and allowed to stir for 30 min at 0 C. The reaction mixture was cooled to -78 C and a solution of 3-bromo-5-fluoro-pyridine (20.0 g, 0.113 mol) in tetrahydrofuran (20 mL) was added and stirred for 30 min. Ethyl iodide (8.85 mL, 0.124 mol) was added to reaction mixture and allowed to stir at room temperature for 2 h. The reaction mixture was quenched with saturated ammonium chloride (100 mL) solution and extracted with ethyl acetate (3 x 200 mL). The combined organic extracts were washed with saturated sodium chloride, dried over sodium sulphate and concentrated to provide 3-bromo-5- fluoro-4-ethyl pyridine. 1H NMR (400 MHz, CDC13) delta 8.49 (s, 1 H), 8.31 (s, 1 H), 2.87 - 2.82 (m, 2 H), 1.22 - 1.19 (t, J = 4.0 Hz, 3 H). MS (M+l): 205.8.

Reference： [1]Patent: WO2013/43521,2013,A1 .Location in patent: Page/Page column 37

4
[ 407-20-5 ]
[ 109-94-4 ]
[ 1227573-02-5 ]

Yield	Reaction Conditions	Operation in experiment
60%		n-BuLi (5.5 mL, 14 mmol) was added to a stirred solution of N,N-diisopropylamine (1.5 g, 15 mmol) in THF (50 mL) slowly at -78 °C. The temperature was allowed to reach -50 °C and stirred at this temperature for 30 minutes. The solution was cooled to -78 °C and to it was added a solution of 3-Bromo-5-fluoropyridine (2.09, 1.1 mmol) in THF (15 mL). The resulting mixture was stirred at this temperature for 45 minutes. A solution of ethyl formate (8.4 g, 113 mmol) in THF (15 mL) was added over 15 minutes and the resulting mixture was stirred at this temperature for 1 .5 hours. A saturated solution of NH4CI was added and the resulting mixture was partitioned with ethyl acetate. The organic layer was washed with brine, dried over Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by silica gel to afford a bright yellow solid characterised as 3-bromo-5-fluoro- pyridine-4-carbaldehyde (1.4 g, 60percent yield). 1H NMR (CDCI3, 400 MHz) O: 10.32 (5, 1H), 8.71 (5, 1H), 8.567 (5, 1H).

Reference： [1]Patent: WO2016/59412,2016,A1 .Location in patent: Page/Page column 00194; 00195

5
[ 407-20-5 ]
[ 67442-07-3 ]
2-chloro-1-(5-fluoropyridin-3-yl)ethan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%		Isopropylmagnesium chloride (2 M in THF, 10.47 mL, 20.94 mmol) was added to a solution of LiCI (887.69 mg, 20.94 mmol) in THF (8 mL) at rt. After 15 min at rt, 3-bromo-5- fluoropyridine (3.35 g, 19.04 mmol) in THF (30 mL) was added dropwise at 0 °C. The mixture was stirred at rt for 2 h and cooled in an ice-bath. A solution of 2-chloro-/V-methoxy- /V-methylacetamide (2.62 g, 19.04 mmol)l in THF (30 mL) was added dropwise, and the mixture was stirred at rt for 2 h. NH4CI (aq, 10 percent) was added and the mixture was extracted with Et20. The combined extracts were washed with brine, dried (Na2S04) and concentrated. The residue was purified by chromatography to give the sub-title compound (1.52 g, 20.94 mmol, 46 percent).

Reference： [1]Patent: WO2019/53427,2019,A1 .Location in patent: Page/Page column 71

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? 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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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 407-20-5 ] {[proInfo.proName]}

Quality Control of [ 407-20-5 ]

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Product Details of [ 407-20-5 ]

Calculated chemistry of [ 407-20-5 ] Expand+

Physicochemical Properties

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Lipophilicity

Druglikeness

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Medicinal Chemistry

Safety of [ 407-20-5 ]

Application In Synthesis of [ 407-20-5 ]

[ 407-20-5 ] Synthesis Path-Upstream 1~2

[ 407-20-5 ] Synthesis Path-Downstream 1~5

Technical Information

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Fluorinated Building Blocks

Bromides

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Pyridines

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[ 407-20-5 ]

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[ 407-20-5 ]