[ CAS No. 65996-17-0 ]

Name: 65996-17-0|Ethyl 2-Bromo-4-methylnicotinate|98%
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SKU: A923808
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Quality Control of [ 65996-17-0 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 65996-17-0 ]

CAS No. :	65996-17-0	MDL No. :	MFCD16610942
Formula :	C₉H₁₀BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DACPMMXAXKJTNU-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	14080996
Synonyms :

Safety of [ 65996-17-0 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 65996-17-0 ]

* 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 [ 65996-17-0 ]

[ 65996-17-0 ] Synthesis Path-Downstream 1~41

1
[ 107-10-8 ]
[ 65996-17-0 ]
[ 157361-90-5 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol at 100℃; for 6h;

Reference： [1]Winn, Martin; De, Biswanath; Zydowsky, Thomas M.; Altenbach, Robert J.; Basha, Fatima Z.; et al. [Journal of Medicinal Chemistry, 1993, vol. 36, # 18, p. 2676 - 2688]

2
[ 10365-98-7 ]
[ 65996-17-0 ]
[ 119100-84-4 ]

Yield	Reaction Conditions	Operation in experiment
82%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾ In tetrahydrofuran for 24h; Heating;

Reference： [1]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]

3
[ 65996-17-0 ]
[ 17113-78-9 ]
[ 119100-84-4 ]

Yield	Reaction Conditions	Operation in experiment
94.5%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾ In tetrahydrofuran for 24h; Heating;

Reference： [1]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]

4
[ 65996-17-0 ]
[ 98-80-6 ]
[ 58787-21-6 ]

Yield	Reaction Conditions	Operation in experiment
58%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In tetrahydrofuran for 24h; Heating;

Reference： [1]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]

Yield	Reaction Conditions	Operation in experiment
	/BRN= 778458/ (2O), CH3COOH, 30percent HBr-CH3COOH;

6
[ 65996-17-0 ]
4-Methyl-2-{propyl-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-nicotinic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: ethanol / 6 h / 100 °C 2: 1.) DMPU, LiN(TMS)2 / 1.) THF, 0 deg C, 10 min, 2.) THF, RT, 90 min 3: 88percent aq. HCOOH / CH₂Cl₂ / 2 h / Ambient temperature 4: aq. NaOH / ethanol / 1.5 h / Heating

Reference： [1]Winn, Martin; De, Biswanath; Zydowsky, Thomas M.; Altenbach, Robert J.; Basha, Fatima Z.; et al. [Journal of Medicinal Chemistry, 1993, vol. 36, # 18, p. 2676 - 2688]

7
[ 65996-17-0 ]
[ 157361-92-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: ethanol / 6 h / 100 °C 2: 1.) DMPU, LiN(TMS)2 / 1.) THF, 0 deg C, 10 min, 2.) THF, RT, 90 min 3: 88percent aq. HCOOH / CH₂Cl₂ / 2 h / Ambient temperature

Reference： [1]Winn, Martin; De, Biswanath; Zydowsky, Thomas M.; Altenbach, Robert J.; Basha, Fatima Z.; et al. [Journal of Medicinal Chemistry, 1993, vol. 36, # 18, p. 2676 - 2688]

8
[ 65996-17-0 ]
4-Methyl-2-{propyl-[2'-(2-trityl-2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-nicotinic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: ethanol / 6 h / 100 °C 2: 1.) DMPU, LiN(TMS)2 / 1.) THF, 0 deg C, 10 min, 2.) THF, RT, 90 min

Reference： [1]Winn, Martin; De, Biswanath; Zydowsky, Thomas M.; Altenbach, Robert J.; Basha, Fatima Z.; et al. [Journal of Medicinal Chemistry, 1993, vol. 36, # 18, p. 2676 - 2688]

9
[ 65996-17-0 ]
[ 58787-04-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 58 percent / Pd(PPh₃)4, Na₂CO₃ / tetrahydrofuran / 24 h / Heating 2: 80 percent / polyphosphoric acid

Reference： [1]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]

10
[ 65996-17-0 ]
[ 105418-67-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 82 percent / Pd(PPh₃)4 / tetrahydrofuran / 24 h / Heating 2: 80 percent / polyphosphoric acid
	Multi-step reaction with 2 steps 1: 94.5 percent / Pd(PPh₃)4 / tetrahydrofuran / 24 h / Heating 2: 80 percent / polyphosphoric acid

Reference： [1]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]
[2]Alves, T.; Oliveira, A. B. de; Snieckus, V. [Tetrahedron Letters, 1988, vol. 29, # 18, p. 2135 - 2136]

11
[ 65996-17-0 ]
[ 113583-35-0 ]
ethyl 2-bromo-4-[(4,6-dimethoxy-2-pyrimidinyl)methyl]nicotinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With diisopropylamine In tetrahydrofuran; hexane; water; ethyl acetate	27 (Table D, cpd. no. 523) EXAMPLE 27 Preparation of ethyl 2-bromo-4-[(4,6-dimethoxy-2-pyrimidinyl)methyl]nicotinate (Table D, cpd. no. 523) 7.32 g of ethyl 2-bromo-4-methyl nicotinate and 150 ml of THF are cooled in a dry ice/acetone bath under N2 atmosphere, 30 ml of LDA are added over 5 mins and the mixture stirred for 30 mins. 6.55 g of 2-methylsulphonyl-4,6-dimethoxypyrimidine are added as a solid, rinsing with 50 ml of THF, and the mixture stirred cold for 2 hrs and slowly allowed to warm. The THF is evaporated, ca 75 ml of water added and the mixture extracted three times with methylene dichloride. The combined extracts are evaporated and the residue taken up with 20 ml of 25% ethyl acetate/hexane and flash chromatographed using 2 l of 25% ethyl acetate/hexane in 50 ml fractions. Fractions 7 to 14 are combined, evaporated and placed in a Kugelrohr at ca 105° for 2 hrs. The residue is taken up in 20 ml of 10% ethyl acetate/hexane and flash chromatographed with 2 l 10% ethyl acetate/hexane in 50 ml portions to yield title compound (NMR) in fractions 18 to 32.

Reference： [1]Current Patent Assignee: BASF SE - US5506192, 1996, A

12
[ 65996-17-0 ]
[ 164464-52-2 ]

Yield	Reaction Conditions	Operation in experiment
		2.8.4 4. 4. 2-Bromo-4-methyl-3-pyridinecarboxylic Acid 1-Oxide Ethyl Ester Prepared from 2-bromo-4-methyl-3-pyridinecarboxylic acid ethyl ester (for preparation, see Baldwin et al., Journal of Organic Chemistry, 1978, 43, 2529). 1 H NMR (CDCl3): δ 1.39 (3H, t, J=7), 2.29 (3H, s), 4.43 (2H, q, J=7), 7.07 (1H, d, J=7), 8.26 (1H, d, J=7).

Reference： [1]Current Patent Assignee: PFIZER INC - US5789408, 1998, A

13
[ 100-67-4 ]
[ 65996-17-0 ]
[ 952649-80-8 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide for 14h; Heating;

Reference： [1]Mink, Kathrin; Bracher, Franz [Archiv der Pharmazie, 2007, vol. 340, # 8, p. 429 - 433]

14
[ 3111-52-2 ]
[ 65996-17-0 ]
[ 952649-85-3 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol for 14h; Heating;

Reference： [1]Mink, Kathrin; Bracher, Franz [Archiv der Pharmazie, 2007, vol. 340, # 8, p. 429 - 433]

15
[ 65996-17-0 ]
[ 62-53-3 ]
[ 952649-86-4 ]

Yield	Reaction Conditions	Operation in experiment
	In propionic acid for 6h; Heating;

Reference： [1]Mink, Kathrin; Bracher, Franz [Archiv der Pharmazie, 2007, vol. 340, # 8, p. 429 - 433]

16
[ 65996-17-0 ]
[ 100-61-8 ]
[ 952649-87-5 ]

Yield	Reaction Conditions	Operation in experiment
	In propionic acid for 6h; Heating;

Reference： [1]Mink, Kathrin; Bracher, Franz [Archiv der Pharmazie, 2007, vol. 340, # 8, p. 429 - 433]

17
[ 105-56-6 ]
[ 65996-17-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: piperidine; acetic acid / 24 h / 760.05 Torr / Reflux 2.1: ethanol / 6 h / 760.05 Torr / Reflux 3.1: hydrogen bromide; acetic acid / 2 h / 40 - 55 °C / 760.05 Torr 3.2: 760.05 Torr / Cooling with ice
	Multi-step reaction with 3 steps 1: piperidine; acetic acid / 24 h / Reflux 2: ethanol / 6 h / Reflux 3: hydrogen bromide; acetic acid / 2 h / 55 °C
	Multi-step reaction with 3 steps 1: acetic acid; piperidine / 18 h / 100 °C 2: toluene; acetic anhydride / 18 h / 50 °C 3: acetic acid; hydrogen bromide / 18 h / 55 °C

Multi-step reaction with 3 steps 1: piperidine; acetic acid / 24 h / 90 °C 2: ethanol / 15 h / 80 °C 3: acetic acid; hydrogen bromide / 15 h / 40 - 55 °C

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1
[2]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12915, 2013, A1
[3]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1
[4]Current Patent Assignee: VALO HEALTH INC - WO2019/204550, 2019, A1

18
[ 759-58-0 ]
[ 65996-17-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: ethanol / 6 h / 760.05 Torr / Reflux 2.1: hydrogen bromide; acetic acid / 2 h / 40 - 55 °C / 760.05 Torr 2.2: 760.05 Torr / Cooling with ice
	Multi-step reaction with 2 steps 1: ethanol / 6 h / Reflux 2: hydrogen bromide; acetic acid / 2 h / 55 °C
	Multi-step reaction with 2 steps 1: toluene; acetic anhydride / 18 h / 50 °C 2: acetic acid; hydrogen bromide / 18 h / 55 °C

Multi-step reaction with 2 steps 1: ethanol / 15 h / 80 °C 2: acetic acid; hydrogen bromide / 15 h / 40 - 55 °C

19
[ 65996-11-4 ]
[ 65996-17-0 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-carbethoxy-1-cyano-2-methyl-4-dimethylamino-1,4-butadiene With hydrogen bromide; acetic acid at 40 - 55℃; for 2h; Stage #2: With sodium carbonate In water Cooling with ice;	ii.D General procedure: Dienoate (D-3) (148 mmol) is dissolved in AcOH (120 mL) and the mixture is stirred at 40 °C.A solution of 45% HBr-AcOH (120 mL) is added dropwise, and then the mixture is stirred at 55 °C for 2 h. The mixture is allowed to cool to RT, poured into ice -water, neutralized with solid Na2C03, and then extracted with ethyl acetate (3 x 150 mL). The combined organic layers are washed with brine (50 mL), dried over Na2S04 and filtered. The filtrate is concentrated in vacuo and the residue is purified by flash column chromatography on silica gel (5-20% ethyl acetate-petroether) to afford the product (D-4).
	With hydrogen bromide; acetic acid at 55℃; for 2h;	42 Method H; Example 42 Dienoate (H-3) (148 mmol) is dissolved in AcOH (120 mL) and the mixture is stirred at 40 °C. A solution of 45% HBr-AcOH (120 mL) is added dropwise, and then the mixture is stirred at 55 °C for 2 h. The mixture is allowed to cool to RT, poured into ice -water, neutralized with solid Na2C03, and then extracted with ethyl acetate (3 x 150 mL). The combined organic layer is washed with brine (50 mL), dried over Na2S04 and filtered. The filtrate is concentrated in vacuo and the residue is purified by flash column chromatography on silica gel (5- 20% ethyl acetate-petroether) to afford the product (H-4).
	With hydrogen bromide; acetic acid at 55℃; for 18h;	3 Step 3: Synthesis of Compound WX026-4 10379] WX026-3 (120.00 g, 576.20 mmol, 1.00 eq) was dissolved mAcOH (1.00 E), and H13r/AcOH (1.83 kg, 5.76 mol, 1.00 E, 35% purity, 10.00 eq) was added. The reaction liquid was stirred at 55° C. for 18 h. Afier reaction, the reaction liquid was dried by rotary evaporation, and the crude was purified by chromatographic column (petroleum ether:ethyl acetate=50:1-1:1) to obtain WX026-4. H NMR (400 MHz, CDC13) ö ppm: 8.25 (1H, d, J=5.27 Hz), 7.13 (1H, dd, J=5.02, 0.75 Hz), 4.45 (2H, q, J=7.03 Hz), 2.35 (3H, s), 1.42 (3H, t, J=7.15 Hz).

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1 Location in patent: Paragraph 00547
[2]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12915, 2013, A1 Location in patent: Paragraph 00719; 00790
[3]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1 Location in patent: Paragraph 0373; 0378; 0379

20
[ 65996-17-0 ]
[ 1420626-92-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 12 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr 8.1: sodium tetrahydroborate; methanol / 16 h / 20 °C / 760.05 Torr 8.2: 760.05 Torr 9.1: 4-methylmorpholine N-oxide; tetrapropylammonium perruthennate / dichloromethane / 16 h / 20 °C / 760.05 Torr / Molecular sieve 10.1: tetrahydrofuran / -78 °C / 760.05 Torr / Inert atmosphere 10.2: 760.05 Torr 11.1: triphenylphosphine / tetrahydrofuran / 0.08 h / 0 °C / 760.05 Torr / Inert atmosphere 11.2: 2.33 h / 0 - 20 °C / 760.05 Torr / Inert atmosphere 12.1: palladium 10% on activated carbon; hydrogen / methanol / 0.5 h / 20 °C / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

21
[ 65996-17-0 ]
[ 1420830-38-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

22
[ 65996-17-0 ]
[ 65996-07-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: ethyl 2-bromo-4-methylnicotinic acid With water; sodium hydroxide In 1,4-dioxane for 12h; Reflux; Stage #2: With hydrogenchloride In water	ii.D General procedure: To a solution of 4-substituted ethyl 2-bromolnicotinate (D-4) (52 mmol) in 1,4-dioxane (15 mL), a solution of NaOH (8.0 g, 200 mmol) in H20 (15 mL) is added and the resulting mixture is stirred at reflux for 12 h. The mixture is allowed to cool to RT, diluted with H20, and washed with ethyl acetate (3 x 30 mL). The aqueous layer is acidified with concentrated hydrochloric acid to adjust the pH to 1, and then extracted with ethyl acetate (3 x 50 mL). The combined organic layers are washed with brine (25 mL), dried over Na2S04 and filtered. The filtrate is concentrated in vacuo to afford the product nicotinic acid (D-5).
	With water; sodium hydroxide In 1,4-dioxane for 12h; Reflux;	42 Method H; Example 42 To a solution of 4 -substituted ethyl 2-bromolnicotinate (H-4) (52 mmol) in 1,4-dioxane (15 mL), a solution of NaOH (8.0 g, 200 mmol) in H20 (15 mL) is added and the resulting mixture is stirred at reflux for 12 h. The mixture is allowed to cool to RT, diluted with H20, and washed with ethyl acetate (3 x 30 mL). The aqueous layer is acidified with concentrated hydrochloric acid to adjust the pH to 1, and then extracted with ethyl acetate (3 x 50 mL). The combined organic layers are washed with brine (25 mL), dried over Na2S04 and filtered. The filtrate is concentrated in vacuo to afford the product nicotinic acid (H-5).

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1 Location in patent: Paragraph 00548
[2]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12915, 2013, A1 Location in patent: Paragraph 00720; 00790

23
[ 65996-17-0 ]
[ 1172130-38-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

24
[ 65996-17-0 ]
[ 1420830-35-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

25
[ 65996-17-0 ]
[ 1420830-36-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

26
[ 65996-17-0 ]
[ 1420830-37-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

27
[ 65996-17-0 ]
[ 1420830-39-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

28
[ 65996-17-0 ]
[ 1420830-40-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr 8.1: sodium tetrahydroborate; methanol / 16 h / 20 °C / 760.05 Torr 8.2: 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

29
[ 65996-17-0 ]
[ 1420830-41-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr 8.1: sodium tetrahydroborate; methanol / 16 h / 20 °C / 760.05 Torr 8.2: 760.05 Torr 9.1: 4-methylmorpholine N-oxide; tetrapropylammonium perruthennate / dichloromethane / 16 h / 20 °C / 760.05 Torr / Molecular sieve

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

30
[ 65996-17-0 ]
[ 1420830-42-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 10 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr 8.1: sodium tetrahydroborate; methanol / 16 h / 20 °C / 760.05 Torr 8.2: 760.05 Torr 9.1: 4-methylmorpholine N-oxide; tetrapropylammonium perruthennate / dichloromethane / 16 h / 20 °C / 760.05 Torr / Molecular sieve 10.1: tetrahydrofuran / -78 °C / 760.05 Torr / Inert atmosphere 10.2: 760.05 Torr

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

31
[ 65996-17-0 ]
[ 1420830-43-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 11 steps 1.1: sodium hydroxide; water / 1,4-dioxane / 12 h / 760.05 Torr / Reflux 1.2: 760.05 Torr / pH 1 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 20 °C / 760.05 Torr 3.1: triethylamine / tetrahydrofuran / 1 h / 0 - 20 °C / 760.05 Torr 4.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 1 h / 90 °C / 760.05 Torr / Inert atmosphere 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / 20 °C / 760.05 Torr 5.2: 2 h / 760.05 Torr 6.1: osmium(VIII) oxide / water; 1,4-dioxane / 0.5 h / 20 °C / 760.05 Torr 6.2: 16 h / 20 °C / 760.05 Torr 7.1: caesium carbonate / ethanol; ethyl acetate / 2 h / 50 °C / 760.05 Torr 8.1: sodium tetrahydroborate; methanol / 16 h / 20 °C / 760.05 Torr 8.2: 760.05 Torr 9.1: 4-methylmorpholine N-oxide; tetrapropylammonium perruthennate / dichloromethane / 16 h / 20 °C / 760.05 Torr / Molecular sieve 10.1: tetrahydrofuran / -78 °C / 760.05 Torr / Inert atmosphere 10.2: 760.05 Torr 11.1: triphenylphosphine / tetrahydrofuran / 0.08 h / 0 °C / 760.05 Torr / Inert atmosphere 11.2: 2.33 h / 0 - 20 °C / 760.05 Torr / Inert atmosphere

Reference： [1]Current Patent Assignee: INFINITY PHARMACEUTICALS INC - WO2013/12918, 2013, A1

32
[ 65996-17-0 ]
ethyl 2-bromo-4-(bromomethyl)nicotinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 90℃; for 20h;	4 Step 4: Synthesis of Compound WX026-5 10381] N135 (50.03 g, 281.08 mmol, 1.10 eq) and benzoyl peroxide (12.50 g, 51.60 mmol, 0.20 eq) were added to the CC14 (660.00 mE) solution of WX026-4 (66.00 g, 255.53 mmol, 1.00 eq). The reaction liquid was stirred at 90° C. for 20 h. After reaction, the reaction liquid was dried by rotary evaporation. The residue was dissolved with dichloromethane (1 E), washed with water (1 E*2). The organic phase was dried with anhydrous Na2504, and filtered. The filtrate was concentrated under vacuum. The crude was purified by chromatographic column (petroleum ether:ethyl acetate=1:0-10:1) to obtain WX026-5. ‘H NMR (400 MHz, CDC13) ö ppm: 8.37 (1H, d, J=4.8 Hz), 7.11 (1H, d, J=4.8 Hz), 4.48-4.37 (4H, m), 1.39 (3H, t, J=7.2 Hz).
23.98 g	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); acetic acid In tetrachloromethane at 60℃; for 7h;	33-1.4 Step 4. ethyl 2-bromo-4-(bromomethyl)nicotinate A solution of ethyl 2-bromo-4-methylnicotinate (15.0 g, 61.5 mmol), N- bromosuccinimide (21.98 g, 123.5 mmol), AIBN (1.01 g, 6.17 mmol), and acetic acid (3.71 g, 61.7 mmol) in carbon tetrachloride (80 mL) stirred for 7 h at 60 °C under a 300 W tungsten lamp. After cooling to room tempreature, reaction mixture was filtered, and the filtrate was concentrated under vacuum. The residue was diluted with 200 mL of saturated aqueous sodium bicarbonate solution and extracted with 3x200 mL of ethyl acetate. The combined organic phases were washed with 200 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum to give ethyl 2-bromo-4-(bromomethyl)nicotinate (23.98 g) as a red oil. MS: (ESI, m/z): 322[M+H]+.

Reference： [1]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1 Location in patent: Paragraph 0373; 0380; 0381
[2]Current Patent Assignee: VALO HEALTH INC - WO2019/204550, 2019, A1 Location in patent: Paragraph 00256

33
[ 65996-17-0 ]
C₇H₆BrNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 20 h / 90 °C 2.1: diisobutylaluminium hydride / dichloromethane / 1.5 h / -70 °C / Inert atmosphere 2.2: 48 h / 20 °C

Reference： [1]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1

34
[ 65996-17-0 ]
C₁₇H₂₅N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 20 h / 90 °C 2.1: diisobutylaluminium hydride / dichloromethane / 1.5 h / -70 °C / Inert atmosphere 2.2: 48 h / 20 °C 3.1: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium <i>tert</i>-butylate / toluene / 4 h / 90 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1

35
[ 65996-17-0 ]
C₂₉H₃₄N₄O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 20 h / 90 °C 2.1: diisobutylaluminium hydride / dichloromethane / 1.5 h / -70 °C / Inert atmosphere 2.2: 48 h / 20 °C 3.1: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium <i>tert</i>-butylate / toluene / 4 h / 90 °C / Inert atmosphere 4.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.5 h / 0 °C 4.2: 2.5 h / 0 - 25 °C

Reference： [1]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1

36
[ 65996-17-0 ]
C₂₄H₂₆N₄O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 20 h / 90 °C 2.1: diisobutylaluminium hydride / dichloromethane / 1.5 h / -70 °C / Inert atmosphere 2.2: 48 h / 20 °C 3.1: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium <i>tert</i>-butylate / toluene / 4 h / 90 °C / Inert atmosphere 4.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.5 h / 0 °C 4.2: 2.5 h / 0 - 25 °C 5.1: hydrogenchloride / methanol / 2 h / 25 °C

Reference： [1]Current Patent Assignee: SHENZHEN SALUBRIS PHARMACEUTICALS CO., LTD. - US2018/305346, 2018, A1

37
(2Z,4E)-ethyl 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate [ No CAS ]
[ 65996-17-0 ]

Yield	Reaction Conditions	Operation in experiment
81%	With hydrogen bromide; acetic acid at 40 - 55℃; for 15h;	33-1.3 Step 3. ethyl 2-bromo-4-methylnicotinate Hydrogen bromide (40% in acetic acid, 130 mL) was added dropwise to a 40 °C solution of (2Z,4E)-ethyl 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate (33.5 g, 160.86 mmol) in acetic acid (130 mL), and the resulting solution was stirred for 15 h at 55 °C in an oil bath. The reaction mixture was cooled to room temperature and then poured into 300 mL of water/ice. The pH value of the solution was adjusted to 9 with 2 M aqueous sodium carbonate solution. The resulting mixture was extracted with 300 mL of ethyl acetate, and the combined organic phases were washed with brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via column chromatography on silica gel (eluting with 25% ethyl acetate-petroleum ether) to afford ethyl 2-bromo-4-methylnicotinate (31.96 g, 81%) as a yellow oil. MS: (ESI, m/z): 244[M+H]+.

Reference： [1]Current Patent Assignee: VALO HEALTH INC - WO2019/204550, 2019, A1 Location in patent: Paragraph 00255

38
[ 65996-17-0 ]
4-bromo-2-(4-methoxybenzyl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 2,2'-azobis(isobutyronitrile); acetic acid; N-Bromosuccinimide / tetrachloromethane / 7 h / 60 °C 2: triethylamine / methanol / 7 h / 80 °C

Reference： [1]Current Patent Assignee: VALO HEALTH INC - WO2019/204550, 2019, A1

39
[ 65996-17-0 ]
[ 60100-09-6 ]
2-bromo-6-carbamoyl-4-methylnicotinic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46 g	With dipotassium peroxodisulfate at 50 - 100℃; for 2h;	3 Example 3 Referring to Figure 1, this example provides a method for synthesizing 2-aminomethyl-4-methyl-5-pyridinecarboxylic acid by dissolving ethyl 2-bromo-4-methylnicotinic acid (120g, 492mmol) In formamide (1440 mL), the reaction solution was heated to 50-80°C. Solid potassium persulfate (399g, 1476mmol) was slowly added to the reaction solution, after the addition, kept at 80100 for 2 hours, the reaction solution was poured into water (3600mL), ethyl acetate (1200mL) was added, and the whole solution was stirred. After that, stand still and separate into layers, the organic phase was washed once with water (500 mL), and washed with saturated brine (500 mL) once, and evaporated to dryness under reduced pressure to obtain a crude product. Add isopropyl acetate (120mL) to the crude product, raise the temperature to 60°C and stir for 1 hour, lower the temperature to 20°C, filter, and dry the filter cake to obtain 46g of 2-bromo-6-carbamoyl-4-methylnicotinic acid ethyl ester ester. See Figure 2, the 1HNMR spectrum of ethyl 2-bromo-6-carbamoyl-4-methylnicotinic acid.

Reference： [1]Current Patent Assignee: HANGZHOU ALLSINO BIOTECHNOLOGY - CN112624966, 2021, A Location in patent: Paragraph 0029; 0043-0045

40
[ 65996-17-0 ]
ethyl 2-bromo-6-cyano-4-methylnicotinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dipotassium peroxodisulfate / 2 h / 50 - 100 °C 2: acetic anhydride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: HANGZHOU ALLSINO BIOTECHNOLOGY - CN112624966, 2021, A

41
[ 65996-17-0 ]
ethyl 2-aminomethyl-4-methyl-5-pyridinecarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: dipotassium peroxodisulfate / 2 h / 50 - 100 °C 2: acetic anhydride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 3: hydrogen / tetrahydrofuran / 24 h / 35 °C

Reference： [1]Current Patent Assignee: HANGZHOU ALLSINO BIOTECHNOLOGY - CN112624966, 2021, A

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
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P378
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
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

[ CAS No. 65996-17-0 ]

Quality Control of [ 65996-17-0 ]

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Product Details of [ 65996-17-0 ]

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Application In Synthesis of [ 65996-17-0 ]

[ 65996-17-0 ] Synthesis Path-Downstream 1~41

Related Functional Groups of [ 65996-17-0 ]

Bromides

Esters

Related Parent Nucleus of [ 65996-17-0 ]

Pyridines

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[ 65996-17-0 ]

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[ 65996-17-0 ]