1447910-80-6|6-Bromo-2-cyclopropyl-1-methyl-1H-benzo[d]imidazole| Ambeed

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CAS No. :	1447910-80-6
Formula :	C₁₁H₁₁BrN₂
M.W :	251.12
SMILES Code :	CN1C(C2CC2)=NC3=CC=C(Br)C=C13
MDL No. :	MFCD28678701

Yield	Reaction Conditions	Operation in experiment
3.3 g		B) 6-Bromo-2-cyclopropy1-1-methyl-lH-benzimidazole A mixture of <strong>[302800-13-1]5-bromo-N-methyl-2-nitroaniline</strong> (4.2 g) , zinc (5.9 g) , NH4C1 (9.7 g) , MeOH (50 ml) and water (25 ml) was stirred at room temperature for 3 h. After removing MeOH, the mixture was neutralized- with saturated NaHC03 solution and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgS04 and concentrated in vacuo. To a solution of the residue in P0C13 (1.68 ml) was added cyclopropanecarboxylic acid (2.86 ml) at room temperature. The mixture was stirred at 120C for 3 h. After cooling to 0C, ice water and saturated NaHCC>3 solution were carefully added, and the mixture was extracted with EtOAc. The extract was washed with brine, dried over MgS0 , concentrated to give a brown solid. This solid was dissolved in 1 M HC1 and washed with EtOAc. The aqueous layer was basified with 4 M. NaOH, and extracted with EtOAc. The organic layer was washed with brine, dried over MgS04, and concentrated to give the title compound (3.3 g) as a brown solid. XH NMR (300 MHz, DMSO-d6) : δ 0.95-1.14 (4H, m) , 2.23 (1H, tt, J = 5.1, 7.9 Hz), 3.83 (3H, s) , 7.24 (1H, dd, J = 2.1, 8.5 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz).
3.3 g		B) 6-Bromo-2-cyclopropyl-1-methyl-1H-benzimidazole [0295] A mixture of <strong>[302800-13-1]5-bromo-N-methyl-2-nitroaniline</strong> (4.2 g), zinc (5.9 g), ammonium chloride (9.7 g) and methanol (50 mL) was stirred at room temperature for 3 hr. After removing the methanol, the obtained mixture was neutralized with saturated aqueous sodium hydrogen carbonate solution and extracted with ethyl acetate. The obtained organic layer was washed with water and brine, dried over magnesium sulfate and concentrated in vacuo. The obtained residue was dissolved in phosphorus oxychloride (1.68 mL), and cyclopropanecarboxylic acid (2.86 mL) was added to the solution at room temperature. The obtained mixture was stirred at 120C for 3 hr. After cooling the reaction mixture to 0C, ice water and saturated aqueous sodium hydrogen carbonate solution were carefully added dropwise, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with brine, dried over magnesium sulfate, and concentrated in vacuo. The obtained residue was dissolved in 1 N hydrochloric acid and washed with ethyl acetate. The aqueous layer was basified with 4 N sodium hydroxide and extracted with ethyl acetate. The obtained organic layer was washed with brine, dried over magnesium sulfate, and concentrated in vacuo to give the title compound (3.3 g) as a brown solid. 1H NMR (300 MHz, DMSO-d6): δ 0.95-1.14 (4H, m), 2.23 (1H, tt, J = 7.9, 5.1 Hz), 3.83 (3H, s), 7.24 (1H, dd, J = 8.5, 2.1 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz)

Yield	Reaction Conditions	Operation in experiment
3.3 g	With trichlorophosphate; at 120℃; for 3h;	A mixture of 12a (4.20 g, 18.2 mmol), zinc (5.94 g, 90.9 mmol), NH4Cl (9.7 g, 182 mmol), MeOH (50 mL), and water (25 mL) was stirred at rt for 3 h. After MeOH was removed by evaporation, the mixture was neutralized with satd NaHCO3 solution and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgSO4, and concentrated in vacuo. Then the residue was dissolved in POCl3 (1.68 mL, 18.0 mmol) and cyclopropanecarboxylic acid (2.86 mL, 36.0 mmol) was added to the mixture at rt. The mixture was stirred at 120 C for 3 h. After cooling to 0 C, ice water and satd NaHCO3 solution were carefully added, and the mixture was extracted with EtOAc. The extract was washed with brine, dried over MgSO4, concentrated to give a brown solid. This solid was dissolved in 1 N HCl solution and washed with EtOAc. The aqueous layer was basified with 4 N NaOH solution and extracted with EtOAc. The organic layer was washed with brine, dried over MgSO4, and concentrated to give the title compound (3.3 g, 72%) as a brown solid. 1H NMR (300 MHz, DMSO-d6) delta 0.95-1.14 (4H, m), 2.23 (1H, tt, J = 7.9, 5.1 Hz), 3.83 (3H, s), 7.24 (1H, dd, J = 8.5, 2.1 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz). 13C NMR (101 MHz, DMSO-d6) delta 7.0, 8.4, 29.5, 112.4, 113.4, 119.6, 123.9, 137.2, 141.1, 157.9. Anal. Calcd for C11H11BrN2: C, 52.61; H, 4.42; N, 11.16. Found: C, 52.37; H, 4.31; N, 11.14.
	With trichlorophosphate; at 120℃; for 3h;	[000849j To a stirred solution of compound 3 (1 g, 1 eq) in POC13 (2 mL), cyclopropane carboxylic acid (0.5 mL) were added. The resulting reaction mixture was heated at 120 C for 3h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was quenched with saturated sodium bicarbonate solution and extracted with ethyl acetate (3 X 20 mL). Combined organic extracts were washed with brine, dried over anhydrous sodium sulfate and evaporated under reduced pressure. The crude product was purified by column chromatography on silica gel 100-200 mesh using 20% EtOAc-hexane to afford the title compound 4. LCMS (mlz): 250.95 (M + 1).

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CAS No.: 1447910-80-6

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CAS No.: 1447910-80-6

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