[ CAS No. 50779-65-2 ] {[proInfo.proName]}

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Quality Control of [ 50779-65-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 50779-65-2 ]

Product Details of [ 50779-65-2 ]

CAS No. :	50779-65-2	MDL No. :	MFCD08059102
Formula :	C₁₀H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	176.17	Pubchem ID :	-
Synonyms :

Safety of [ 50779-65-2 ]

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Precautionary Statements:		UN#:
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Application In Synthesis of [ 50779-65-2 ]

* 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 [ 50779-65-2 ]
Downstream synthetic route of [ 50779-65-2 ]

[ 50779-65-2 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 50779-65-2 ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	With diazomethyl-trimethyl-silane In toluene at 20℃; for 6 h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeOH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. The reaction was then quenched by addition of acetic acid dropwise at 0°C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduced pressure, and the residue was purified by silica gel flash chromatography, 100percent Heptane — 10percent Ethyl Acetate90percent Heptane, to give methyl 6- methylbenzofuran-2-carboxylate (7.96 g). 1H NMR (400 MHz, DMSO-d6) 6 2.46 (s, 3 H), 3.88 (s, 3H), 7.20 (dd, J = 8.3, 1.0 Hz, 1 H), 7.53 (s, 1 H), 7.67 (d, J = 8.1 Hz, 1 H), 7.71 (d, J = 1.0 Hz, 1 H).

Reference： [1] Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1952, vol. 10, p. 168
[2] Patent: WO2015/161052, 2015, A1, . Location in patent: Page/Page column 48

[ 50779-65-2 ] Synthesis Path-Downstream 1~5

1
[ 67-56-1 ]
[ 50779-65-2 ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	With diazomethyl-trimethyl-silane; In toluene; at 20.0℃; for 6.0h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeOH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. The reaction was then quenched by addition of acetic acid dropwise at 0C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduced pressure, and the residue was purified by silica gel flash chromatography, 100% Heptane - 10% Ethyl Acetate90% Heptane, to give methyl 6- methylbenzofuran-2-carboxylate (7.96 g). 1H NMR (400 MHz, DMSO-d6) 6 2.46 (s, 3 H), 3.88 (s, 3H), 7.20 (dd, J = 8.3, 1.0 Hz, 1 H), 7.53 (s, 1 H), 7.67 (d, J = 8.1 Hz, 1 H), 7.71 (d, J = 1.0 Hz, 1 H).

Reference： [1]Bollettino Scientifico della Facolta di Chimica Industriale di Bologna,1952,vol. 10,p. 168
[2]Patent: WO2015/161052,2015,A1 .Location in patent: Page/Page column 48

2
[ 698-27-1 ]
[ 685-87-0 ]
[ 50779-65-2 ]

Yield	Reaction Conditions	Operation in experiment
47%	Stage #1: 4-methylsalicylaldehyde; Diethyl 2-bromomalonate With tetrabutylammomium bromide; potassium carbonate; potassium iodide In toluene at 80℃; for 20h; Stage #2: With potassium hydroxide In ethanol; toluene at 80℃; for 27h;	35 Example 35:6-methylbenzofuran-2-carboxylic acid To 100 mL of toluene was added 4-methylsalicylaldehyde (1 g, 7.3 mmol) in that order,Potassium carbonate (2 g, 15 mmol), tetrabutylammonium bromide (0.2 g, 0.7 mmol) andPotassium iodide (0.6 g, 3.7 mmol), stirred at 80 ° C,Then, diethyl bromo-malonate (2.6 g, 11 mmol) was added,After warming to reflux, after 20 hours, 3 mL of potassium hydroxide solution was added to the reaction solution,Stirring was continued for 24 hours, cooled to room temperature, the solvent was removed by a rotary evaporator,To the residue was added 1 g of potassium hydroxide and 100 mL of ethanol,The temperature was raised to 80 ° C and stirred for 3 hours. The TLC test showed complete reaction,The solvent was removed using a rotary evaporator and 50 mL of water was added to the residue, Using 2M HCl solution adjusted to PH value of 3, the emergence of yellow solid,Filtered and washed with water to give 0.6 g of a pale yellow solid in 47% yield.
	With potassium carbonate; butanone Erwaermen des Reaktionsprodukts mit aethanol. Kalilauge;

Reference： [1]Current Patent Assignee: FUDAN UNIVERSITY - CN107151255, 2017, A Location in patent: Paragraph 0271; 0272; 0273
[2]Pappalardo; Duro [Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1952, vol. 10, p. 168]

3
[ 50779-65-2 ]
[ 26018-42-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium amalgam In sodium hydroxide for 2.5h;

Reference： [1]Chapleo, Christopher B.; Myers, Peter L.; Butler, Richard C. M.; Davis, John A.; Doxey, John C.; et al. [Journal of Medicinal Chemistry, 1984, vol. 27, # 5, p. 570 - 576]

4
[ 50779-65-2 ]
(diazomethyl)-trimethylsilane [ No CAS ]
[ 82788-37-2 ]

Yield	Reaction Conditions	Operation in experiment
7.96 g	In methanol; toluene; at 20.0℃; for 6.0h;	To a solution of 6-methylbenzofuran-2-carboxylic acid (11 g, 62.4 mmol) in 468 mL of toluene and 156 mL of MeCH was added 2N TMS-CHN2 (46.8 mL, 94 mmol) dropwise at room temperature.The reaction was stirred at room temperature for 6 hr. After the reaction completed (monitored by LCMS) the reaction was quenched by addition of acetic acid dropwise at 0C until the yellow color vanished, and gas evolution ceased. The reaction was concentrated under reduce pressure, and the residue was purified by silica gel flash chromatography, 100% Heptane - 10% Ethyl Acetate/90% Heptane, to give methyl 6-methylbenzofuran-2-carboxylate, intermediate 3 (7.96 g). 1H NMR (400 MHz, DMSO-d5) 5 2.46 (s, 3 H), 3.88 (s, 3 H), 7.20 (dd, J = 8.3, 1.0 Hz, I H), 7.53 (s, I H), 7.67 (d, J = 8.1 Hz, I H), 7.71 (d, J = 1.0 Hz, I H).

Reference： [1]Patent: WO2019/87162,2019,A1 .Location in patent: Page/Page column 53; 54

5
[ 50779-65-2 ]
[ 517-89-5 ]
(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 6-methylbenzofuran-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32.6%	With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0℃; for 8h;	4.1.3 Synthesis of compounds 6a-6q General procedure: Shikonin (1mmol), benzofuran-2-carboxylic acid derivatives (4a-4q) (3mmol), 4-dimethyaminopyridine (0.5mmol), and N, N′- dicyclohexylcarbodiimide (0.5mmol) were suspended in the anhydrous DCM (10ml). The reaction mixture was stirred for 8h under 0°C. Afterwards, the targeted compounds 6a-6q were purified by column chromatography.

Reference： [1]Kong, Ling-Yi; Leng, Jia-Fu; Lian, Bao-Ping; Shao, Yu-Ying; Xia, Yuan-Zheng; Yin, Yong [European Journal of Medicinal Chemistry, 2020, vol. 190]

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[ CAS No. 50779-65-2 ] {[proInfo.proName]}

Quality Control of [ 50779-65-2 ]

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Application In Synthesis of [ 50779-65-2 ]

[ 50779-65-2 ] Synthesis Path-Upstream 1~1

[ 50779-65-2 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

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