ChemicalBook--->CAS DataBase List--->132873-77-9

132873-77-9

132873-77-9 Structure

132873-77-9 Structure
IdentificationBack Directory
[Name]

tert-Butyl 4-(bromomethyl)-1H-benzo[d]imidazole-1-carboxylate
[CAS]

132873-77-9
[Synonyms]

4-(Bromomethyl)-1-Boc-1H-benzo[d]imidazole
tert-Butyl 4-(bromomethyl)-1H-benzo[d]imidazole-1-carboxylate
1H-Benzimidazole-1-carboxylic acid, 4-(bromomethyl)-,1,1-dimethylethyl ester
[Molecular Formula]

C13H15BrN2O2
[MDL Number]

MFCD13182538
[MOL File]

132873-77-9.mol
[Molecular Weight]

311.17
Chemical PropertiesBack Directory
[Boiling point ]

402.2±37.0 °C(Predicted)
[density ]

1.41±0.1 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[pka]

2.03±0.10(Predicted)
Hazard InformationBack Directory
[Synthesis]

1H-Benzimidazole-1-carboxylic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester

1352721-36-8

tert-Butyl 4-(bromomethyl)-1H-benzo[d]imidazole-1-carboxylate

132873-77-9

Tert-butyl 4-hydroxymethyl-benzimidazole-1-carboxylate (Intermediate AG, 330 mg, 1.329 mmol) was used as starting material, which was dissolved in ether (5 mL) under argon protection and cooled to 0 °C. Subsequently, phosphorus tribromide (1M solution in dichloromethane, 1.462 mL, 1.462 mmol) was slowly added dropwise, and a thick precipitate was immediately formed in the reaction mixture. The reaction was kept at 0°C for 5 min and then slowly warmed up to room temperature. After 1 hour of reaction, phosphorus tribromide (1M solution in dichloromethane, 0.133 mL, 0.133 mmol) was added again dropwise and diluted with dichloromethane (2 mL). After continuing the reaction for 1 hour at room temperature, the reaction was carefully quenched with saturated sodium bicarbonate solution (20 mL) (note the vigorous release of carbon dioxide) and extracted with ethyl acetate (3 x 15 mL). The organic phases were combined, dried with anhydrous sodium sulfate and concentrated under reduced pressure to give a clarified oil. Purification by silica gel column chromatography using gradient elution (eluent A: heptane/dichloromethane=1/1; eluent B: ethyl acetate/dichloromethane/heptane=1/2/2) from 0% to 100% of eluent B afforded the target product 4-(bromomethyl)-1H-benzo[d]imidazole-1-carboxylic acid tert-butyl ester as a colorless oil (153 mg, 37% yield) . The product was analyzed by HPLC/MS (Method A) with retention time tR = 1.70 min and molecular ion peak [M+H]+ of 310.9-312.9.1H NMR (DMSO-d6) δ ppm: 1.69 (s, 9H), 4.95 (s, 2H), 7.38 (m, 2H), 7.94 (d, 1H), 8.49 (s, 1H).

[References]

[1] Patent: WO2011/157793, 2011, A1. Location in patent: Page/Page column 47
[2] Patent: WO2011/157787, 2011, A1. Location in patent: Page/Page column 70-71
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