IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-

Base Information

• Chemical Name: IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-
• CAS No.: 1282514-63-9
• Molecular Formula: C17H18BrN5O
• Molecular Weight: 388.267
• Mol file: 1282514-63-9.mol

Synonyms:IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-;8-Bromo-2-(2-isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene;CDC0032 Intermediate;9-bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine

Chemical Property of IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-

Chemical Property:

• Boiling Point: 603.6±65.0 °C(Predicted)
• PKA: 3.09±0.20(Predicted)
• PSA: 57.76000
• Density: 1.58±0.1 g/cm3(Predicted)
• LogP: 3.85280

Purity/Quality:

97% ^*data from raw suppliers

9-Bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

Technology Process of IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-

There total 8 articles about IMidazo[1,2-d][1,4]benzoxazepine, 9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-bromosalicylaldehyde (22532-62-3) → 9-bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f ]imidazo[1,2-d][1,4]oxazepine (1282514-63-9)

Guidance literature:

Multi-step reaction with 7 steps

1: ammonia / water; methanol / 2 h

2: caesium carbonate / N,N-dimethyl-formamide / 12 h / 90 °C

3: N-iodo-succinimide / N,N-dimethyl-formamide / 48 h / 20 °C

4: ethylmagnesium bromide / diethyl ether; tetrahydrofuran / 1 h / -15 °C

5: 1,1,1,3,3,3-hexamethyl-disilazane / bis-triphenylphosphine-palladium(II) chloride / N,N-dimethyl-formamide / 2 h / 70 °C

6: toluene / 4 h / 95 °C

7: acetic acid / 3 h / 95 °C

With N-iodo-succinimide; ethylmagnesium bromide; ammonia; caesium carbonate; acetic acid; 1,1,1,3,3,3-hexamethyl-disilazane; bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; methanol; diethyl ether; water; N,N-dimethyl-formamide; toluene;

Reference yield:

2-(2-(4-bromo-2-fluorophenyl)-4-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl)ethanol (1282516-77-1) → 9-bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f ]imidazo[1,2-d][1,4]oxazepine (1282514-63-9) + C17H18BrN5O

Guidance literature:

With methyl tributylammonium chloride; sodium hydroxide; In 2-methyltetrahydrofuran; at 65 ℃; for 48h; Reagent/catalyst; Solvent; Temperature; Time;

DOI:10.1021/acs.oprd.9b00049

Reference yield:

1-isopropyl-3-methyl-1H-1,2,4-triazole (1401305-30-3) → 9-bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f ]imidazo[1,2-d][1,4]oxazepine (1282514-63-9) + C17H18BrN5O

Guidance literature:

Multi-step reaction with 4 steps

1.1: n-butyllithium / tetrahydrofuran / -20 °C

1.2: -20 °C

2.1: potassium hydrogencarbonate / tetrahydrofuran; water / 0.5 h / 65 °C / Large scale

2.2: 10 h / 70 °C / Large scale

3.1: 1-methyl-1H-imidazole / 0.33 h / 45 °C / Large scale

3.2: 10 h / 80 °C / Large scale

4.1: methyl tributylammonium chloride; sodium hydroxide / 2-methyltetrahydrofuran / 48 h / 65 °C

With 1-methyl-1H-imidazole; n-butyllithium; potassium hydrogencarbonate; methyl tributylammonium chloride; sodium hydroxide; In tetrahydrofuran; 2-methyltetrahydrofuran; water;

DOI:10.1021/acs.oprd.9b00049

upstream raw materials:

4-bromosalicylaldehyde

5-(2-(4-bromo-2-fluorophenyl)-1H-imidazol-4-yl)-1-isopropyl-3-methyl-1H-1,2,4-triazole

1-isopropyl-3-methyl-1H-1,2,4-triazole

2-(2-(4-bromo-2-fluorophenyl)-4-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl)ethanol

Downstream raw materials:

ethyl 2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanoate

2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanoic acid

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