20718-46-1|5-Chloro-4-nitro-2,1,3-benzoselenadiazole| Ambeed

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CAS No. :	20718-46-1
Formula :	C₆H₂ClN₃O₂Se
M.W :	262.51
SMILES Code :	O=[N+](C1=C(Cl)C=CC2=N[Se]N=C21)[O-]
MDL No. :	MFCD02169893

Yield	Reaction Conditions	Operation in experiment
86%	With hydrogenchloride; hydrogen iodide; In water; at 20℃; for 2.0h;	At room temperature, an aqueous solution of hydroiodic acid (48%, 25 ml) was added to a solution of 5-chloro-4-nitro-benzo[1 ,2,5]selenadiazole (8.14 g, 31.01 mmol) in concentrated aqueous hydrochloric acid (76 ml). After 2 hours at room temperature, a 5% aqueous solution of NaHSO3 (150 ml) was added, and the mixture was stirred for 15 minutes. At 0 0C, concentrated aqueous NaOH solution was added until the pH value reached 8. The mixture was extracted with EtOAc. The combined organic layers were dried over Na2SO4, filtered and concentrated in vacuo to afford the title compound (4.98 g, 86%), which was used in the next transformation without further purification. 1H NMR (400 MHz, d6-acetone): δ = 6.81 (d, J = 7.7 Hz, 1H), 6.68 (d, J = 7.7 Hz, 1H), 5.12 (br s, 2H), 4.78 (br s, 2H). MS (ES ): 186.2 (M- H)-.
	With hydrogenchloride; hydrogen iodide; In water; at 20℃; for 2.0h;	A solution of 5-chloro-4-nitro-2,l,3-benzoselenadiazole from Step B (650 mg, 2.47 mmol) in cone. HCl (4 mL) and 48% aqueous HI (2 mL) was stirred at ambient temperature for 2 h. The reaction was diluted with a 1 : 1 saturated aqueous solution OfNaHSO4 and Na2CO3 (20 mL) and then adjusted to pH 10 using 10 M aqueous NaOH. The mixture was extracted with EtOAc (3 x 10 mL) and the organic extracts dried over Na2SO4, filtered, and concentrated in vacuo. The resulting dark red solid was dissolved in CH3CN (4 mL) and phosgene was added (20% solution in toluene, 1.5 mL, 3.2 mmol). The reaction mixture was stirred for 1 h, then diluted with toluene. Filtration of the resultant solid gave the title compound. MS: m/z = 214 (M + 1).
		A solution of 5-chloro-4-nitro-2,l,3-benzoselenadiazole from Step B (650 mg, 2.47 mmol) in cone. HCl (4 mL) and 48% aqueous HI (2 mL) was stirred at ambient temperature for 2 h. TheL 0 reaction was diluted with a 1 : 1 saturated aqueous solution OfNaHSO4 and Na2CO3 (20 mL) and then adjusted to pH 10 using 10 M aqueous NaOH. The mixture was extracted with EtOAc (3 x 10 mL) and the organic extracts dried over Na2SO4, filtered, and concentrated in vacuo. The resulting dark red solid was dissolved in CH3CN (4 mL) and phosgene was added (20% solution in toluene, 1.5 mL, 3.2 mmol). The reaction mixture was stirred for 1 h, then diluted with toluene. Filtration of the resultant solid gave15 the title compound. MS: m/z = 214 (M + 1).

	With hydrogenchloride; hydrogen iodide; In water; at 20℃; for 2.0h;	A solution of 5-chloro-4-nitro-2,l,3-benzoselenadiazole from Step B (650 mg, 2.47 mmol) in cone. HCl (4 mL) and 48% aqueous HI (2 mL) was stirred at ambient temperature for 2 h. The reaction was diluted with a 1:1 saturated aqueous solution of NaHSθ4 and Na2CO3 (20 mL) and then adjusted to pH 10 using 10 M aqueous NaOH. The mixture was extracted with EtOAc (3 x 10 mL) and the organic extracts dried over Na2Sθ4, filtered, and concentrated in vacuo. The resulting dark red solid was dissolved in CH3CN (4 mL) and phosgene was added (20% solution in toluene, 1.5 mL, 3.2 mmol). The reaction mixture was stirred for 1 h, then diluted with toluene. Filtration of the resultant solid gave the title compound. MS: m/z = 214 (M + 1).
45.7 mg	With hydrogenchloride; hydrogen iodide; In water;Cooling with ice;	[0104] The nitroselenadiazole (83.54 mg, 0.321 mmol) from the previous step was dissolved in cone. HCl (0.78 mL) and cooled in an ice bath. The reaction mixture was treated with a 48% HI solution (0.26 mL) followed by 50% NaOH to obtain a pH of 8. The product was extracted with ethyl acetate. The organic layer was washed with brine and concentrated under reduced pressure to provide S2 as a red powder (45.7 mg, 76%): XH NMR (400 MHz, Acetone-d6) 6.78 (d, 1H, J = 8.2 Hz), 6.68 (d, 1H, 8.2 Hz), 5.33 (bs, 2H), 5.18 (bs, 2H). LCMS (ESI) calc'd for [C6H7C1N302]+([M+H]+): m/z 188.0, found 188.0.

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CAS No.: 20718-46-1

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CAS No.: 20718-46-1

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[ 20718-46-1 ] Synthesis Path-Downstream 1~1

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