[ CAS No. 473417-48-0 ] {[proInfo.proName]}

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Quality Control of [ 473417-48-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 473417-48-0 ]

CAS No. :	473417-48-0	MDL No. :	MFCD11847135
Formula :	C₈H₆BrFO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.03	Pubchem ID :	-
Synonyms :

Safety of [ 473417-48-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 473417-48-0 ]

* 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.

Upstream synthesis route of [ 473417-48-0 ]
Downstream synthetic route of [ 473417-48-0 ]

[ 473417-48-0 ] Synthesis Path-Upstream 1~1

1
[ 473417-48-0 ]
[ 152626-78-3 ]

Yield	Reaction Conditions	Operation in experiment
94%	Stage #1: With hydroxylamine hydrochloride; potassium carbonate In 1,2-dimethoxyethane at 100℃; for 1 h; Stage #2: With hydrazine hydrate In 1,2-dimethoxyethane; ISOPROPYLAMIDE at 150℃;	Step 25-bromo-6-methoxy-1H-indazole (Compound A33)Compound (9 g, 38.6 mmol), o-hydroxylamine hydrochloride (3.23 g, 38.6 mmol), and potassium carbonate (5.87 g, 42.5 mmol) were dissolved in 1,2-dimethoxyethane (90 mL), and the mixture was stirred at 100°C for 1 hour. After cooling to room temperature, the solid substance was filtered off, and the filtrate was evaporated off under reduced pressure. Dimethyl acetamide (90 mL) and hydrazine monohydrate (18 mL) were added thereto, and the mixture was stirred at 150°C overnight. After cooling to room temperature, water was added to the reaction mixture, and the aqueous layer was extracted with ethyl acetate. The organic layer was washed with water and a saturated aqueous solution of sodium chloride, dried over anhydrous magnesium sulfate, and then the solvent was evaporated off under reduced pressure to give Compound A33 (8.26 g, yield: 94percent) as a yellow paste. ESI-MS m/z: 227, 229 [M+H]⁺; ¹H-NMR (300 MHz, CDCl₃) δ(ppm): 3.96 (s, 3H), 6.92 (s, 1H), 7.94 (d, J = 1.1 Hz, 2H).

Reference： [1] Patent: EP2308880, 2011, A1, . Location in patent: Page/Page column 47

[ 473417-48-0 ] Synthesis Path-Downstream 1~5

1
[ 861928-16-7 ]
[ 33513-42-7 ]
[ 473417-48-0 ]

Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: 2,4-dibromo-5-fluoroanisole With n-butyllithium In tetrahydrofuran; diethyl ether at -78℃; for 0.25h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; diethyl ether at -78℃; for 0.25h;

Reference： [1]Da̧browski, Marek; Kubicka, Joanna; Luliński, Sergiusz; Serwatowski, Janusz [Tetrahedron, 2005, vol. 61, # 27, p. 6590 - 6595]

2
[ 4885-02-3 ]
[ 450-88-4 ]
[ 473417-48-0 ]

Yield	Reaction Conditions	Operation in experiment
	With titanium tetrachloride; In dichloromethane; at 20℃; for 4.5h;	8.4 g of <strong>[450-88-4]1-bromo-4-fluoro-2-methoxybenzene</strong> obtained by Production example 89 was dissolved in 200 mL of dichloromethane, added under nitrogen atmosphere at 0C with 21 mL of titanium tetrachloride and 5.6 mL of dichloromethylmethylether, and stirred at room temperature for 4 hours and 30 minutes. The reaction solution was slowly poured into ice water, and extracted twice with diethyl ether. The organic layer was washed successively with water, saturated aqueous sodium hydrogen carbonate and water, and then dried over magnesium sulfate. The solvent was evaporated, to afford 9.44 g of the title compound as white crystals.1H-NMR ( 400 MHz, CDCl3 ) delta 3.97 ( 3H, s ), 6.67 ( 1H, d, J = 12.0 Hz ),8.05 ( 1H, d, J = 7.6 Hz ), 10.15 ( 1H, s )
	With titanium tetrachloride; In dichloromethane; at 0 - 20℃; for 4.5h;	8.4 g of 1-bromo-9-fluoro-2-methoxy-benzene obtained in Production Example II-1-a was dissolved in 200 ml of dichloromethane. 21 ml of titanium tetrachloride and 5.6 ml of dichloromethyl methyl ether were added at 0C in nitrogen atmosphere, followed by stirring at room temperature for 4.5 hours. Then, the reaction mixture was gradually poured onto ice-water, and extracted with diethyl ether for two times. The organic layer was sequentially washed with each one portion of water, saturated aqueous sodium hydrogencarbonate solution and water, dried over magnesium sulfate and the solvent was evaporated, to give 9.44 g of the title compound as white crystals.1H-NMR (400 MHz, CDCl3) d 3.97 (3H, s), 6.67 (1H, d, J = 12.0 Hz), 8.05 (1H, d, J = 7.6 Hz), 10.15 (1H, s)

Reference： [1]Patent: EP1510516,2005,A1 .Location in patent: Page/Page column 87
[2]Patent: EP1380576,2004,A1 .Location in patent: Page 118

3
[ 473417-48-0 ]
[ 593-85-1 ]
[ 914397-12-9 ]

Yield	Reaction Conditions	Operation in experiment
75%	In ISOPROPYLAMIDE; at 140℃; for 2h;	Reference Example 2 2-Amino-6-bromo-7-methoxyquinazoline (Compound A2) Compound Al (20.0 g, 85.8 mmol) was dissolved in DMA(300 mL), and guanidine carbonate (30.9 g,172 mmol) was added thereto, followed by stirring at 140C for 2 hours. The reaction mixture was added to ice-water, and the resulting crystals were collected by filtration to obtain Compound A2 (16.4 g, 75%). 1H NMR (300 MHz, DMSO-d6) delta (ppm) 4.00 (s, 3H), 5.24 (br s, 2H), 6.92 (s, 1H), 7.88 (s, 1H), 8.82 (s, 1H).

Reference： [1]Patent: WO2006/118256,2006,A1 .Location in patent: Page/Page column 88
[2]Patent: EP2269993,2011,A1 .Location in patent: Page/Page column 51

4
[ 473417-48-0 ]
[ 152626-78-3 ]

Yield	Reaction Conditions	Operation in experiment
94%		Step 25-bromo-6-methoxy-1H-indazole (Compound A33)Compound (9 g, 38.6 mmol), o-hydroxylamine hydrochloride (3.23 g, 38.6 mmol), and potassium carbonate (5.87 g, 42.5 mmol) were dissolved in 1,2-dimethoxyethane (90 mL), and the mixture was stirred at 100C for 1 hour. After cooling to room temperature, the solid substance was filtered off, and the filtrate was evaporated off under reduced pressure. Dimethyl acetamide (90 mL) and hydrazine monohydrate (18 mL) were added thereto, and the mixture was stirred at 150C overnight. After cooling to room temperature, water was added to the reaction mixture, and the aqueous layer was extracted with ethyl acetate. The organic layer was washed with water and a saturated aqueous solution of sodium chloride, dried over anhydrous magnesium sulfate, and then the solvent was evaporated off under reduced pressure to give Compound A33 (8.26 g, yield: 94%) as a yellow paste. ESI-MS m/z: 227, 229 [M+H]+; 1H-NMR (300 MHz, CDCl3) delta(ppm): 3.96 (s, 3H), 6.92 (s, 1H), 7.94 (d, J = 1.1 Hz, 2H).

Reference： [1]Patent: EP2308880,2011,A1 .Location in patent: Page/Page column 47

5
[ 473417-48-0 ]
[ 20291-99-0 ]
tert-butyl 5-bromo-6-methoxybenzo[b]thiophene-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In N,N-dimethyl-formamide at 20 - 100℃; for 16h; Inert atmosphere;	18.2 Step 2: tert-Butyl 5-bromo-6-mehoxybenzo[b]thiophene-2-carboxylate K2CO3 (19.0 g, 137 mmol) was added slowly (portion-wise) to a solution of 5-bromo-2-fluoro-4-methoxybenzaldehyde (10.7 g, 45.8 mmol) and tert-butyl 2-mercaptoacetate (6.65 mL, 45.8 mmol) in DMF (50 mL) at 20° C. under Ar atmosphere. The reaction mixture was stirred and heated to 100° C. for 16 h. The reaction mixture was then cooled to rt and diluted with Et2O (1000 mL). The mixture was then washed with H2O (500 mL, then 2250 mL), and the combined aq layers were extracted with Et2O (2200 mL). The organic layers were then combined and washed with brine (50 mL). The organic layer was separated, dried over MgSO4, filtered, and concentrated under reduced pressure to afford tert-butyl 5-bromo-6-methoxybenzo[b]thiophene-2-carboxylate. The product was used without purification. 1H NMR (500 MHz, DMSO-d6): δ 8.26 (s, 1H), 7.96 (s, 1H), 7.78 (s, 1H), 3.92 (s, 3H), 1.55 (s, 9H).
	With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 16h; Inert atmosphere;	2 Step 2: tert-Butyl 5-bromo-6-methoxybenzo[b]thiophene-2-carboxylate K2CO3 (19.0 g, 137 mmol) was added slowly (portion-wise) to a solution of 5-bromo-2-fluoro-4-methoxybenzaldehyde (10.7 g, 45.8 mmol) and tert-butyl 2-mercaptoacetate (6.65 mL, 45.8 mmol) in DMF (50 mL) at 20° C. under Ar. The reaction mixture was stirred and heated to 100° C. for 16 h. The reaction mixture was then cooled to RT and diluted with Et2O (1000 mL). The mixture was then washed with H2O (500 mL, then 2250 mL), and the combined aq layers were extracted with Et2O (2200 mL). The organic layers were then combined and washed with sat aq NaCl (50 mL). The organic layer was separated, dried over MgSO4, filtered, and concentrated under reduced pressure to afford tert-butyl 5-bromo-6-methoxybenzo [b]thiophene-2-carboxylate. The product was used without purification. 1H NMR (500 MHz, DMSO-d6): δ 8.26 (s, 1H), 7.96 (s, 1H), 7.78 (s, 1H), 3.92 (s, 3H), 1.55 (s, 9H).

Reference： [1]Current Patent Assignee: MERCK & CO INC - US2018/93964, 2018, A1 Location in patent: Paragraph 0547; 0548
[2]Current Patent Assignee: ILLUSTRO SOLUTIONS - US2019/300513, 2019, A1 Location in patent: Paragraph 0477; 0480; 0481

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[ CAS No. 473417-48-0 ] {[proInfo.proName]}

Quality Control of [ 473417-48-0 ]

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Application In Synthesis of [ 473417-48-0 ]

[ 473417-48-0 ] Synthesis Path-Upstream 1~1

[ 473417-48-0 ] Synthesis Path-Downstream 1~5

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