[ CAS No. 844646-88-4 ] {[proInfo.proName]}

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Quality Control of [ 844646-88-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 844646-88-4 ]

SDS Specification

Alternatived Products of [ 844646-88-4 ]

Product Details of [ 844646-88-4 ]

CAS No. :	844646-88-4	MDL No. :	MFCD12827951
Formula :	C₈H₅ClN₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAKORIYAIZIQHQ-UHFFFAOYSA-N
M.W :	228.66	Pubchem ID :	16090697
Synonyms :

Safety of [ 844646-88-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 844646-88-4 ]

* 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 [ 844646-88-4 ]
Downstream synthetic route of [ 844646-88-4 ]

[ 844646-88-4 ] Synthesis Path-Upstream 1~2

1
[ 16566-20-4 ]
[ 844646-88-4 ]

Yield	Reaction Conditions	Operation in experiment
73%	Stage #1: With hydrogenchloride; sodium nitrite In water at -12 - -5℃; Stage #2: With thionyl chloride; copper dichloride In water at 1℃;	5.3 g of 5-aminoquinoxaline was dissolved in 16 ml of concentrated hydrochloric acid and then cooled to -12 degrees. A solution of 2.5 g of sodium nitrite dissolved in 10 ml of water is added and the temperature is controlled to not exceed -5 degrees. After the addition, "diazonium salt solution" was obtained. 65 grams of water was cooled to 1 degree, then 22 grams of thionyl chloride was carefully added dropwise, and finally 0.1 grams of copper chloride was added to give a "sulfur oxide solution." The "diazonium salt solution" was carefully added to the "Thionyl chloride solution" in portions and the temperature was controlled to not exceed -5 degrees. After the reaction was completed, it was extracted three times with 60 ml each of dichloromethane. The organic phases were combined and concentrated to dryness. The crude product was recrystallized from ethyl acetate to give 6.1 g of a pale yellow solid. The yield is 73percent

Reference： [1] Patent: CN107805223, 2018, A, . Location in patent: Paragraph 0019; 0022-0024

2
[ 3694-52-8 ]
[ 844646-88-4 ]

Reference： [1] Patent: CN107805223, 2018, A,

[ 844646-88-4 ] Synthesis Path-Downstream 1~3

1
[ 844646-88-4 ]
[ 135484-83-2 ]
4-bromo-2-(quinoxaline-5-sulfonylamino)benzoic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%		F. 4-Bromo-2-(quinoxaline-5-sulfonylamino)benzoic acid methyl ester. A solution of quinoxaline-5-sulfonyl chloride (0.50 g, 2.2 mmol), <strong>[135484-83-2]methyl 2-amino-4-bromobenzoate</strong> (0.50 g, 2.2 mmol), pyridine (0.87 mL, 11 mmol), and DCM (15 mL) was maintained at 23 C. for 16 h. The reaction mixture was diluted with EtOAc (50 mL) and washed with satd. aq. NaHCO3 (50 mL), then dried and concentrated. The residue was purified by flash chromatography (5 to 40% EtOAc/hexanes) to afford the sulfonamide as a white solid (0.78 g, 84%). MS (ESI) calculated for C16H12BrN3O4S, 421.0; found, m/z 422 [M+H]+. 1H NMR (500 MHz, CDCl3): 11.39 (s, 1H), 8.96 (d, J=1.7 Hz, 1H), 8.94 (d, J=1.7 Hz, 1H), 8.61 (dd, J=7.4, 1.4 Hz, 1H), 8.33 (dd J=8.5, 1.4 Hz, 1H), 8.02 (d, J=1.9 Hz, 1H), 7.89 (dd, J=8.4, 1.0 Hz, 1H), 7.69 (d, J=8.5, 1H), 7.06 (dd, J=8.5, 1.9 Hz, 1H), 3.90 (s, 3H).

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 6371 - 6390
[2]Patent: US2005/38032,2005,A1 .Location in patent: Page/Page column 11

2
[ 844646-88-4 ]
[ 144550-76-5 ]
methyl 4-iodo-2-(quinoxaline-5-sulfonylamino)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%		C. 4-Iodo-2-(Quinoxaline-5-sulfonylamino)benzoic acid methyl ester. A solution of <strong>[144550-76-5]methyl 2-amino-4-iodobenzoate</strong> (1.2 g, 4.4 mmol), quinoxaline-5-sulfonyl chloride (1.2 g, 5.3 mmol), pyridine (1.7 mL, 22 mmol) and DCM (25 mL) was maintained at 23 C. for 24 h. The reaction mixture was diluted with DCM (200 mL) and washed with satd. aq. NaHCO3, then dried and concentrated to a tan solid. This residue was chromatographed (0 to 100% EtOAc/CH2Cl2) to afford the sulfonamide as a light yellow solid (1.6 g, 77%). MS (ESI): calculated for C16H12IN3O4S, 469.0; m/z found, 470 [M+H]+. 1H NMR (500 MHz, DMSO-d6): 11.10 (s, 1H), 9.07 (d, J=1.8 Hz, 1H), 9.01 (d, J=1.8 Hz, 1H), 8.60 (dd, J=7.4, 1.3 Hz, 1H), 8.40 (dd, J=8.5, 1.3 Hz, 1H), 8.04 (dd, J=7.5, 1.0 Hz, 1H), 7.99 (d, J=1.6 Hz, 1H), 7.51 (d, J=8.3 Hz, 1H), 7.37 (dd, J=8.3, 1.6 Hz, 1H), 3.88 (s, 3H).

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 6371 - 6390
[2]Patent: US2005/38032,2005,A1 .Location in patent: Page/Page column 14

3
[ 844646-88-4 ]
[ 20776-54-9 ]
[ 844647-14-9 ]

Yield	Reaction Conditions	Operation in experiment
98%	With sodium carbonate; In water; at 20℃; for 19.0h;pH 8.0;	C. 4-lodo-2-(quinoxaline-5-sulfonylamino)-benzoic acid.; A mixture of <strong>[20776-54-9]2-amino-4-iodo-benzoic acid</strong> (10 g, 38 mmol, 1.0 equiv.) and quinoxaline-5-sulfonyl chloride (8.7 g, 38 mmol) in 100 mL of water was basified with satd. aq. Na2CO3, with stirring, to adjust the pH to 8.0. As the reaction progressed, the pH was maintained at 8.0+/-0.2 by adding satd. aq. Na2CO3. After 3 h, no further pH changes were observed. The reaction mixture was stirred at rt for another 16 h. Conc. HCl was added to adjust the pH to <2. The precipitated solid was collected by filtration, washed with water and dried to afford the title compound as white solid (17 g, 37.4 mmol, 98%). MS(ESI+): calcd. for C15H10IN3O4S, 455.0; m/z found, 456 [M+H]+. 1H NMR (500 MHz, DMSO-d6): 14.0 (br s, 1H), 11.6 (s, 1H), 9.10 (d, J=1.5, 1H), 9.97 (d, J=1.5, 1H), 8.60 (d, J=7.4, 1H), 8.42 (d, J=8.4, 1H), 8.06 (t, J=7.5, 1H), 7.95 (d, J=1.2, 1,H), 7.51 (d, J=8.3, 1H), 7.37 (dd, J=8.3, 1.2, 1H).

Reference： [1]Patent: US2006/69286,2006,A1 .Location in patent: Page/Page column 27

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[ CAS No. 844646-88-4 ] {[proInfo.proName]}

Quality Control of [ 844646-88-4 ]

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Application In Synthesis of [ 844646-88-4 ]

[ 844646-88-4 ] Synthesis Path-Upstream 1~2

[ 844646-88-4 ] Synthesis Path-Downstream 1~3

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