[ CAS No. 95897-49-7 ] {[proInfo.proName]}

Name: 95897-49-7|7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine|97%
Brand: Ambeed
SKU: A277356
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Quality Control of [ 95897-49-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 95897-49-7 ]

SDS Specification

Alternatived Products of [ 95897-49-7 ]

Product Details of [ 95897-49-7 ]

CAS No. :	95897-49-7	MDL No. :	MFCD15530247
Formula :	C₇H₆BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMNCDNRJLYPTDB-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	13354029
Synonyms :

Calculated chemistry of [ 95897-49-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.81
TPSA :	31.35 Å²

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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.562 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.99 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.262 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Safety of [ 95897-49-7 ]

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 [ 95897-49-7 ]

* 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 [ 95897-49-7 ]
Downstream synthetic route of [ 95897-49-7 ]

[ 95897-49-7 ] Synthesis Path-Upstream 1~3

1
[ 34206-49-0 ]
[ 106-93-4 ]
[ 95897-49-7 ]

Yield	Reaction Conditions	Operation in experiment
18%	With potassium carbonate In 1-methyl-pyrrolidin-2-one at 90℃; for 16 h;	To a suspension of 5-Bromo-pyridine-2,3-diol (10.0 g, 52.63 mmol, commercially available, CAS 34206-49-0) in DMF (150 mL) was added K₂CO₃ (21.78 g, 158 mmol) and 1,2-dibromo ethane (11.87 g, 63.2 mmol). The reaction mixture was heated to 100° C. for 5 h. The reaction mixture was cooled to rt and poured into ice cold water EtOAc was added and the phases were separated and the aq layer was extracted with more ethyl acetate. The combined organic layers was dried over anhydrous Na₂SO₄ and concentrated under vacuo to get the crude compound. The crude compound was purified by silica gel chromatography (eluent 10percent ethyl acetate in petrol ether). Yield of 6-Bromo-[1,3]dioxolo[4,5-b]pyridine 2.2 g (18percent) pure by ¹H NMR (400 MHz, DMSO) δ 7.85 (d, 1H, J=2 Hz), 7.59 (d, 1H, J=2 Hz), 4.41 (m, 2H), 4.27 (m, 2H).
17%	Stage #1: With sodium hydride In N,N-dimethyl-formamide for 0.0833333 h; Inert atmosphere; Cooling with ice Stage #2: at 110℃; for 14 h;	a) Preparation of 7-bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine 2,3-Hydroxy-5-bromopyridine (100 mg, 0.53 mmol) was dissolved in N,N'-dimethylformamide (5 mL), and added sodium hydride (30 mg, 0.63 mmol) under an argon atmosphere and under ice-cold conditions. 5 minutes after, a solution of 1,2-dibromoethane (50 μL, 0.58 mmol) in N,N'-dimethylformamide (5 mL) was added at the same temperature, and the mixture was stirred at 110° C. for 14 hours. The reaction solution was reverted to room temperature, added water, and then extracted with ethyl acetate. The organic layer was washed with brine, dried over anhydrous sodium sulfate, concentrated in vacuo, and purified by preparative thin-layer chromatography (n-hexane/ethyl acetate=2/1). The title compound (20 mg (yield 17percent)) was obtained as a white solid. ¹H-NMR (CDCl₃) δ: 4.25-4.27 (2H, m), 4.42-4.44 (2H, m), 7.33 (1H, d J=2.4 Hz), 7.87 (1H, d, J=2.4 Hz).

Reference： [1] Patent: US2013/12530, 2013, A1, . Location in patent: Paragraph 0186
[2] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1984, vol. 39, # 11, p. 1598 - 1606
[3] Patent: US2010/280013, 2010, A1, . Location in patent: Page/Page column 45

2
[ 129421-32-5 ]
[ 95897-49-7 ]

Reference： [1] Patent: WO2015/42397, 2015, A1, . Location in patent: Paragraph 000789

3
[ 16867-04-2 ]
[ 95897-49-7 ]

Reference： [1] Patent: WO2015/42397, 2015, A1,

[ 95897-49-7 ] Synthesis Path-Downstream 1~49

1
[ 6267-39-6 ]
[ 95897-49-7 ]
7-(5,5-Dimethyl-2-cyclohexen-1-on-3-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

2
[ 5323-87-5 ]
[ 95897-49-7 ]
7-(2-Cyclohexen-1-on-3-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

3
[ 34206-49-0 ]
[ 106-93-4 ]
[ 95897-49-7 ]

Yield	Reaction Conditions	Operation in experiment
25.26%	With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 12h;	To a solution of 5-bromopyridine-2,3-diol (10 g, 53.19 mmol, 1 eq.) in DMF (250 mL) atroom temperature was added K2C03 (21 g, 159.57 mmol, 3 eq.) followed by 1,2-dibromoethane(5.5 mL, 63.82 mmol, 1.2 eq.) dropwise. The resulting mixture was stirred at 100C overnight.Progress of reaction was monitored by TLC. After the completion, reaction mixture was cooledto room temperature, diluted with ice cold water (300 mL) and extracted with DCM (3 x300 mL).Combined organic layer was washed with brine and dried over anhydrous sodium sulphate.Removal of solvent under reduced pressure afforded crude was purified by Combi-Flash on silica gel using methanol-dichloromethane (0-50 %) as eluents to afford 7-bromo-2,3-dihydro- [1,4]dioxino[2,3-b]pyridine (2.9 g, 25.26%).LCMS: 215 [M+1]
18%	With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 90℃; for 16h;	To a suspension of 5-Bromo-pyridine-2,3-diol (10.0 g, 52.63 mmol, commercially available, CAS 34206-49-0) in DMF (150 mL) was added K2CO3 (21.78 g, 158 mmol) and 1,2-dibromo ethane (11.87 g, 63.2 mmol). The reaction mixture was heated to 100 C. for 5 h. The reaction mixture was cooled to rt and poured into ice cold water EtOAc was added and the phases were separated and the aq layer was extracted with more ethyl acetate. The combined organic layers was dried over anhydrous Na2SO4 and concentrated under vacuo to get the crude compound. The crude compound was purified by silica gel chromatography (eluent 10% ethyl acetate in petrol ether). Yield of 6-Bromo-[1,3]dioxolo[4,5-b]pyridine 2.2 g (18%) pure by 1H NMR (400 MHz, DMSO) delta 7.85 (d, 1H, J=2 Hz), 7.59 (d, 1H, J=2 Hz), 4.41 (m, 2H), 4.27 (m, 2H).
17%		a) Preparation of 7-bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine 2,3-Hydroxy-5-bromopyridine (100 mg, 0.53 mmol) was dissolved in N,N'-dimethylformamide (5 mL), and added sodium hydride (30 mg, 0.63 mmol) under an argon atmosphere and under ice-cold conditions. 5 minutes after, a solution of 1,2-dibromoethane (50 muL, 0.58 mmol) in N,N'-dimethylformamide (5 mL) was added at the same temperature, and the mixture was stirred at 110 C. for 14 hours. The reaction solution was reverted to room temperature, added water, and then extracted with ethyl acetate. The organic layer was washed with brine, dried over anhydrous sodium sulfate, concentrated in vacuo, and purified by preparative thin-layer chromatography (n-hexane/ethyl acetate=2/1). The title compound (20 mg (yield 17%)) was obtained as a white solid. 1H-NMR (CDCl3) delta: 4.25-4.27 (2H, m), 4.42-4.44 (2H, m), 7.33 (1H, d J=2.4 Hz), 7.87 (1H, d, J=2.4 Hz).

Reference： [1]Patent: WO2019/103897,2019,A1 .Location in patent: Page/Page column 111; 112; 114; 115
[2]Patent: US2013/12530,2013,A1 .Location in patent: Paragraph 0186
[3]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606
[4]Patent: US2010/280013,2010,A1 .Location in patent: Page/Page column 45

4
[ 68-12-2 ]
[ 95897-49-7 ]
[ 95849-26-6 ]

Yield	Reaction Conditions	Operation in experiment
92.1%		To a solution of 7-bromo-2,3 -dihydro-[ 1 ,4]dioxino[2,3 -b]pyridine (0.500 g, 2.31 mmol, leq.) in THF (15 mL) at -78C was added n-BuLi (1.43 mL, 0.50 mmol, 1.6 eq.) and the resulting mixture was allowed stirred at the same temperature for 30 minutes. To this solution was added a solution of DMF (0.43 mL, 5.54 mmol, 2.4 eq.) in THF (4 mL) and reaction mixturewas allowed to stir at the same temperature for 2 h. Progress of reaction was monitored by TLC. After the completion, the reaction mixture was brought to 0C, diluted with saturated NH4C1 solution (50 mL) and extracted with ethyl acetate (3 x 50 mL). Combined organic layer dried over Na2SO4. Removal of solvent under reduced pressure afforded 2,3 -dihydro-[ 1 ,4]dioxino[2,3 - b]pyridine-7-carbaldehyde (0.35 g, 92.1 %) which was used in the next step without furtherpurification.LCMS: 166 [M+1]

Reference： [1]Patent: WO2019/103897,2019,A1 .Location in patent: Page/Page column 111; 112; 114; 115; 116
[2]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

5
[ 120-92-3 ]
[ 95897-49-7 ]
7-(1-Hydroxy-cyclopentan-1-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

6
[ 95897-49-7 ]
7-(Δ¹-Pyrrolin-2-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

7
[ 95897-49-7 ]
7-(N-Methyl-pyrrolidin-2-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

8
[ 95897-49-7 ]
7-(Pyrrolidin-2-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

9
[ 95897-49-7 ]
7-(N-Ethyl-pyrrolidin-2-yl)-pyrido<2,3-b><1,4>dioxen [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

10
[ 95897-49-7 ]
[ 95849-34-6 ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

11
[ 95897-49-7 ]
[ 95849-30-2 ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

12
[ 95897-49-7 ]
4-Cyan-2-morpholino-2-(pyrido<2,3-b><1,4>dioxen-7-yl)-butyronitril [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1984,vol. 39,p. 1598 - 1606

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 100 - 110℃; for 8h;Sealed tube;	General procedure: Dibromomethane (91 mg) and cesium carbonate (380 mg) were added to a tube containing a DMF (4 ml) solution containing 5-bromopyridin-2,3-diol (100 mg) and the tube was sealed, followed by stirring at 100C-110C for 8 hours. The reaction solution was adjusted to room temperature, and water was added, followed by extraction with ethyl acetate. The resultant was washed with saturated saline and dried over anhydrous sodium sulfate. Subsequently, the solvent was distilled away under reduced pressure, the obtained residue was purified by silica gel chromatography (n-hexane : ethyl acetate = 50:1 to 4:1), and a brown solid of 5-bromo-[1,3]dioxolo[4,5-b]pyridine (13.8 mg) was thus obtained. MS (ESI m/z): 202, 204 (M+H) RT (min): 1.09

14
[ 201230-82-2 ]
[ 95897-49-7 ]
[ 71-36-3 ]
[ 443956-45-4 ]

Yield	Reaction Conditions	Operation in experiment
54%	With 1,8-diazabicyclo[5.4.0]undec-7-ene;1,3-bis-(diphenylphosphino)propane; palladium dichloride; at 100℃; for 12h;	Bromide (20b) was slurried in butanol at room temperature and degassed with a stream of carbon monoxide gas for 10 minutes. 1, 8-diazabicyclo [5.4. 0] undec-7-ene (0. 50mL, 3. 38mmol), palladium dichloride (30mg, 0. 169mmol) and 1,3- bis (diphenylphosphino) propane (139mg, 0. 338mmol) was added. The mixture was heated to 100C under an atmosphere of carbon monoxide for 12 hours. The volatiles were then removed under reduced pressure and the residue partitioned between ethyl acetate (2xlOOmL) and water (20mL). The organic phases were combined and dried over magnesium sulfate. The solvent was once again removed ira vacuo and the residue subjected to purification on silica gel employing an ethyl acetate and hexane solvent gradient. This provided the desired product as a colourless oil (0.436g, 54%). MS (APCI+) m/z 238 (MH+).

Reference： [1]Patent: WO2003/87098,2003,A1 .Location in patent: Page/Page column 62

15
[ 97674-02-7 ]
[ 95897-49-7 ]
[ 1254044-15-9 ]

Yield	Reaction Conditions	Operation in experiment
69%	tetrakis(triphenylphosphine) palladium(0); In toluene; at 100℃;Inert atmosphere;	b) Preparation of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)ethanone Under an argon atmosphere, <strong>[95897-49-7]7-bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine</strong> (65 mg, 0.30 mmol) was dissolved in toluene (1.5 mL), added tetrakis(triphenylphosphine)palladium (35 mg, 0.03 mmol) and 1-ethoxyethenyl tri n-butyl tin (112 XiL, 0.33 mmol), and the mixture was stirred at 100 C. overnight. The reaction solution was reverted to room temperature, and added 1N hydrochloric acid. The reaction solution was filtered through a pad of celite. The reaction solution was added ethyl acetate for extraction. The organic layer was washed with brine, dried over anhydrous sodium sulfate, concentrated in vacuo, and purified by preparative thin-layer chromatography (n-hexane/ethyl acetate=1/1). The title compound (37 mg (yield 69%)) was obtained as a white solid. 1H-NMR (CDCl3) delta: 2.57 (3H, s), 4.27-4.31 (2H, m), 4.50-4.52 (2H, m), 7.44 (1H, d, J=2.4 Hz), 8.44 (1H, d, J=2.4 Hz).

Reference： [1]Patent: US2010/280013,2010,A1 .Location in patent: Page/Page column 45

16
[ 160349-51-9 ]
[ 95897-49-7 ]
C₂₄H₃₂N₂O₆Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		[000790] To a mixture of Compound 185C (3.23 g, 15 mmol) in THF (27 mL) at -65 C was added by n-BuLi solution (6.45 mL), and the mixture was stirred at -65 C for 1 h. Then a solution of Compound A4 (1.98 g, 5 mmol) in THF (10 mL) was added. The resultant mixture was stirred for 1 h, quenched by NH4C1 (20 mL), and extracted with EA (100 mL x 3). The EA layers were combined and washed with water (50 mL x 3) and brine (50 mL), dried over sodium sulfate, concentrated, and purified with flash column chromatography on silica gel with EA in PE (1/20 to 1/5 v/v) to offer the title Compound 185D.

Reference： [1]Patent: WO2015/42397,2015,A1 .Location in patent: Paragraph 000790

17
[ 16867-04-2 ]
[ 95897-49-7 ]

Reference： [1]Patent: WO2015/42397,2015,A1

18
[ 129421-32-5 ]
[ 95897-49-7 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; In dichloromethane; at 25℃; for 24h;	[000789] A mixture of Compound 185B (1.37 g, 10 mmol) and Br2 (1.6 g, 10 mmol) in DCM (27 mL) was stirred at 25 C for 24 h, cooled to room temperature, quenched by NH4C1 (20 mL), and extracted with DCM (100 mL x 3). The DCM layers were combined and washed with water (50 mL x 3) and brine (50 mL), dried over sodium sulfate, concentrated and recrystallized from methanol to offer the title Compound 185C.

Reference： [1]Patent: WO2015/42397,2015,A1 .Location in patent: Paragraph 000789

19
[ 95897-49-7 ]
C₂₄H₃₄N₂O₆Si [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

20
[ 95897-49-7 ]
C₁₈H₂₀N₂O₆ [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

21
[ 95897-49-7 ]
C₁₉H₂₂N₂O₈S [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

22
[ 95897-49-7 ]
C₂₂H₂₇N₃O₅ [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

23
[ 95897-49-7 ]
C₁₄H₂₁N₃O₃ [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

24
[ 95897-49-7 ]
2-(5-chlorobenzofuran-2-yl)-N-((1R,2R)-1-(2,3-dihydro-[l,4]dioxino[2,3-b]pyridin-7-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)-2,2-difluoroacetamide [ No CAS ]

Reference： [1]Patent: WO2015/42397,2015,A1

25
[ 95897-49-7 ]
tert-butyl 5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2018/175474,2018,A1

26
[ 95897-49-7 ]
2-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole [ No CAS ]

Reference： [1]Patent: WO2018/175474,2018,A1
[2]Patent: US2020/85798,2020,A1

27
[ 95897-49-7 ]
1-(5-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-2-(pyridin-2-yl)ethan-1-one [ No CAS ]

Reference： [1]Patent: WO2018/175474,2018,A1

28
[ 95897-49-7 ]
(2S)-1-(5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one [ No CAS ]
(2R)-1-(5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one [ No CAS ]

Reference： [1]Patent: WO2018/175474,2018,A1
[2]Patent: US2020/85798,2020,A1

29
[ 95897-49-7 ]
(2S)-1-(5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-(pyridin-2-yl)propan-1-one [ No CAS ]
(2R)-1-(5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-(pyridin-2-yl)propan-1-one [ No CAS ]

Reference： [1]Patent: WO2018/175474,2018,A1

30
[ 95897-49-7 ]
2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%		Into a 100 mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed a solution of n-BuLi in hexane (2.5 M, 2 mL, 5.0 mmol, 0.54 equiv) and a solution of n-Bu2Mg in heptanes (1.0 M, 4.8 mL, 4.8 mmol, 0.53 equiv). The resulting solution was stirred for 10 min at RT (20 C). This was followed by the dropwise addition of a solution of <strong>[95897-49-7]7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine</strong> (2 g, 9.26 mmol, 1.00 equiv) in tetrahydrofuran (16 mL) with stirring at -10 C in 10 min. The resulting mixture was stirred for 1 h at -10 C. The reaction mixture was slowly added to a solution of thionyl chloride (16 mL) at -10 C. The resulting mixture was stirred for 0.5 h at -10 C. The reaction was then quenched by the careful addition of 30 mL of saturated ammonium chloride solution at 0 C. The resulting mixture was extracted with 3x50 mL of dichloromethane. The organic layers were combined, dried over anhydrous sodium sulfate, filtered and concentrated under vacuum. The residue was purified by silica gel column chromatography, eluting with ethyl acetate/petroleum ether (1:3). This provided 1.3 g (60%) of 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl chloride as a white solid. LCMS m/z: calculated for C7H6ClNO4S: 235.64; found: 236 [M+H]+.
60%		Into a 100 mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed a solution of n-BuLi in hexane (2.5 M, 2 mL, 5.0 mmol, 0.54 equiv) and a solution of n-Bu2Mg in heptanes (1.0 M, 4.8 mL, 4.8 mmol, 0.53 equiv). The resulting solution was stirred for 10 min at RT (20 C.). This was followed by the dropwise addition of a solution of <strong>[95897-49-7]7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine</strong> (2 g, 9.26 mmol, 1.00 equiv) in tetrahydrofuran (16 mL) with stirring at -10 C. in 10 min. The resulting mixture was stirred for 1 h at -10 C. The reaction mixture was slowly added to a solution of sulfuryl chloride (16 mL) at -10 C. The resulting mixture was stirred for 0.5 h at -10 C. The reaction was then quenched by the careful addition of 30 mL of saturated ammonium chloride solution at 0 C. The resulting mixture was extracted with 3×50 mL of dichloromethane. The organic layers were combined, dried over anhydrous sodium sulfate, filtered and concentrated under vacuum. The residue was purified by silica gel column chromatography, eluting with ethyl acetate/petroleum ether (1:3). This provided 1.3 g (60%) of 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl chloride as a white solid. LCMS m/z: calculated for C7H6ClNO4S: 235.64; found: 236 [M+H]+.

Reference： [1]Patent: WO2018/175474,2018,A1 .Location in patent: Paragraph 00134-00136
[2]Patent: US2020/85798,2020,A1 .Location in patent: Paragraph 0039

31
[ 95897-49-7 ]
(E)-ethyl 3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)acrylate [ No CAS ]

Reference： [1]Patent: WO2019/103897,2019,A1

32
[ 95897-49-7 ]
(E)-3-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-7-yl)acrylic acid [ No CAS ]

Reference： [1]Patent: WO2019/103897,2019,A1

33
[ 95897-49-7 ]
(E)-3-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-7-yl)acrylic pivalic anhydride [ No CAS ]

Reference： [1]Patent: WO2019/103897,2019,A1

34
[ 95897-49-7 ]
(E)-1-(3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)acryloyl)-5,6-dihydropyridin-2(1H)-one [ No CAS ]

Reference： [1]Patent: WO2019/103897,2019,A1

35
[ 95897-49-7 ]
(E)-1-(3-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-7-yl)acryloyl)-6,7-dihydro-1H-azepin-2(5H)-one [ No CAS ]

Reference： [1]Patent: WO2019/103897,2019,A1

36
[ 4248-19-5 ]
[ 95897-49-7 ]
tert-butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 16h;Inert atmosphere;	A mixture of 7-bromo-2,3-dihydro-[l,4]dioxino[2,3-b]pyridine (500 mg, 2.31 mmol), B0CNH2 (325 mg, 2.78 mmol), Pd2(dba)3 (106 mg, 0.116 mmol), XantPhos (201 mg, 0.347 mmol) and CS2CO3 (1.13 g, 3.47 mmol) in anhydrous dioxane (5 mL) was degassed and purged with N2 for 3 times. Then the resulting reaction mixture was heated at 100 C for 16 h under N2 atmosphere. LCMS (Rt = 0.752 min; MS Calcd: 252.1; MS Found: 252.9 [M+H]+). To the reaction mixture was added water (25 mL), then extracted with EtOAc (25 mL x3). The combined organic layer was washed brine (25 mL), dried over anhydrous Na2SCri and concentrated. The residue was purified by Combi Flash (20% to 50% DCM in EtOAc) to give tert-butyl (2,3-dihydro-[l,4]dioxino[2,3-b]pyridin-7-yl)carbamate (400 mg, yield: 69%) as a yellow solid. (0966) NMR (400 MHz, CDCb) d 1.51 (9H, s), 4.21-4.24 (2H, m), 4.37-4.40 (2H, m), 6.44 (1H, brs), 7.55 (1H, s), 7.64 (1H, d, J= 2.4 Hz).

Reference： [1]Patent: WO2019/126730,2019,A1 .Location in patent: Page/Page column 0371

37
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

38
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-5,5-dimethyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

39
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-9-fluoro-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

40
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-9-fluoro-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

41
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-9-fluoro-5,5-dimethyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

42
[ 95897-49-7 ]
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-amine hydrochloride [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

43
[ 95897-49-7 ]
1-(3-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)-5-methyl-5Hchromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: WO2019/126730,2019,A1

44
1-[4-(6-amino-3-pyridyl)phenyl]pyrrolidin-2-one [ No CAS ]
[ 95897-49-7 ]
1-(4-(6-((2,3-dihydro-[1,4] dioxino[2,3-b]pyridin-7-yl)amino)pyridin-3-yl)phenyl)pyrrolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16%	With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In 1,4-dioxane; at 80℃; for 48h;Microwave irradiation;	Example 87 : l-(4-(6-((2, 3-dihydro- [1,4] dioxino [2,3-b] pyridin-7-yl)amino)pyridin-3- yl)phenyl)pyrrolidin-2-one . [0601] The title compound was prepared as described in Example 25, starting from l-[4- (6-Amino-3-pyridyl)phenyl]pyrrolidin-2-one and <strong>[95897-49-7]7-bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine</strong> and stirring the mixture at 80 C for 2 days, to give the product as a solid (20 mg, 16%). NMR (500 MHz, METHANOL-) d ppm 2.21 (t, J=7.57 Hz, 2 H), 2.62 (t, J=8.20 Hz, 2 H), 3.97 (t, J=7.09 Hz, 2 H), 4.27 - 4.30 (m, 2 H), 4.41 (dt, J=4.02, 2.25 Hz, 2 H), 6.84 (dd, J=8.83, 0.63 Hz, 1H), 7.60 - 7.64 (m, 2 H), 7.69 (d, J=7.86 Hz, 2 H), 7.80 (d, J=2.2l Hz, 1H), 7.85 (dd, J=8.5l, 2.52 Hz, 1H), 7.90 (d, J=2.2l Hz, 1H), 8.39 (dd, J=2.52, 0.63 Hz, 1H). MS ES+ m/z 389 [M+H]+.

Reference： [1]Patent: WO2019/126731,2019,A1 .Location in patent: Paragraph 0601

45
4-(6-aminopyridin-3-yl)-N,N-dimethylbenzamide [ No CAS ]
[ 95897-49-7 ]
4-(6-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)amino)pyridin-3-yl)-N,N-dimethylbenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23%	With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In 1,4-dioxane; at 80℃; for 48h;Microwave irradiation;	Example 50 : 4-(6-((2, 3-dihydro- [1,4] dioxino [2,3-b] pyridin-7-yl)amino)pyridin-3-yl)- N,N-dimethylbenzamide [0531] The title compound was prepared as described in Example 25, starting from 4-(6- amino-3-pyridyl)-N,N-dimethyl-benzamide and <strong>[95897-49-7]7-bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine</strong> and heating at 80 C for 2 days, to give the product as a solid (29 mg, 23%). NMR (500 MHz, DMSO-rie) d ppm 2.93 - 3.02 (m, 6 H), 4.24 (dt, J=3.78, 2.21Hz, 2 H), 4.35 (dt, J=3.78, 2.21Hz, 2 H), 6.87 (d, J=8.57 Hz, 1H), 7.46 - 7.48 (m, 2 H), 7.68 - 7.71 (m, 2 H), 7.87 (d, J=2.52 Hz, 1H), 7.92 - 7.96 (m, 2 H), 8.52 (d, J=2.2l Hz, 1H), 9.21 (s, 1H). MS ES+ m/z 377 [M+H]+.

Reference： [1]Patent: WO2019/126731,2019,A1 .Location in patent: Paragraph 0531

46
[ 95897-49-7 ]
2,3-dihydro-[1,4]-dioxino[2,3-b]pyridine-7-carboxylic acid [ No CAS ]

Reference： [1]Patent: CN110156805,2019,A

47
copper(l) cyanide [ No CAS ]
[ 95897-49-7 ]
2,3-dihydro-[1,4]dioxan[2,3-b]pyridine-7-carbonitrile: [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 140℃; for 8h;	7-Bromo-2,3-dihydro[1,4]dioxan[2,3-b]pyridine (17.76 g, 82.21 mmol, 1.0 equiv.) was dissolved in DMF 80 ml and added Cuprous cyanide (8.10g, 90.44 mmol, 1.1 equiv.), refluxed at 140 C for 8 hours, TLC showed the reaction was complete.The system was poured into 400 ml of water, filtered, and the filter cake was beaten with THF.The crude yellow product was filtered to give 16.75 g, which was directly used for the next reaction.

Reference： [1]Patent: CN110156805,2019,A .Location in patent: Paragraph 0027

48
[ 557-21-1 ]
[ 95897-49-7 ]
2,3-dihydro-[1,4]dioxan[2,3-b]pyridine-7-carbonitrile: [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; at 120℃; for 8h;Inert atmosphere;	Dissolve 2,3-dihydro-[1,4]dioxan[2,3-b]pyridine-7-carbonitrile (10.0 g, 46.29 mmol, 1.0 equiv.) in 50 ml of NMP in,Add Zn(CN)2 (5.98 g, 50.92 mmol, 1.1 equiv.),The temperature was raised to 120 C under N2 protection for 8 hours, and TLC showed the reaction was complete.After the temperature was lowered to room temperature, the reaction mixture was poured into water, and a large amount of solid was precipitated, dissolved in ethyl acetate, and filtered to remove insolubles, and the cake was washed with ethyl acetate. The filtrate is combined and separated.The aqueous phase is extracted twice with ethyl acetate, and the organic phases are combined, washed once with saturated NaCl solution, dried over anhydrous Na2SO4, and subjected to sand column chromatography.Obtained a yellow solid yellow solid 4.60 g,Used directly in the next step.Crude

Reference： [1]Patent: CN110156805,2019,A .Location in patent: Paragraph 0032

49
[ 95897-49-7 ]
(2S)-1-(5-[2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl]-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one [ No CAS ]

Reference： [1]Patent: US2020/85798,2020,A1

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Bromides

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