| Identification | Back Directory | [Name]
5-Bromo-1,3-dihydrobenzoimidazol-2-one | [CAS]
39513-26-3 | [Synonyms]
5-BroMo-2-benziMidazolinone
5-Bromobenzo[d]imidazol-2-one
5-Bromo-1,3-dihyrobenzoimidazol-2-one
5-BROMO-1H-BENZO[D]IMIDAZOL-2(3H)-ONE
5-BROMO-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE
5-BROMO-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE
5-Bromo-1,3-dihydro-2H-benzimidazol-2-one
5-Bromo-2,3-dihydro-2-oxo-1H-benzimidazole
2H-BenziMidazol-2-one, 5-broMo-1,3-dihydro-
5-bromo-2,3-dihydro-1H-1,3-benzodiazol-2-one
5-BROMO-1,3-DIHYDROBENZOIMIDAZOL-2-ONE, 95+%
5-bromo-1,3-dihydro-2H-benzo[d]imidazol-2-one | [Molecular Formula]
C7H5BrN2O | [MDL Number]
MFCD01893032 | [MOL File]
39513-26-3.mol | [Molecular Weight]
213.03 |
| Chemical Properties | Back Directory | [Melting point ]
336-337 °C(Solv: acetic acid (64-19-7)) | [Boiling point ]
180.0±19.0 °C(Predicted) | [density ]
1.728±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [pka]
11.18±0.30(Predicted) | [Appearance]
Light brown to gray Solid | [InChI]
InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11) | [InChIKey]
VWIGEYVTDXNDHV-UHFFFAOYSA-N | [SMILES]
C1(=O)NC2=CC=C(Br)C=C2N1 |
| Hazard Information | Back Directory | [Synthesis]
2.1A. General procedure for the synthesis of 5-bromo-1,3-dihydrobenzimidazol-2-one: 4.29 g (26.46 mmol) of N,N'-carbonyldiimidazole (CDI) was added to 95 mL of N,N-dimethylformamide (DMF) solution containing 4.5 g (24.05 mmol) of 4-bromobenzene-1,2-diamine. The reaction mixture was stirred at 80 °C for 5 hours. After completion of the reaction, the mixture was poured into water and the precipitate formed was filtered out. The precipitate was washed three times with water and subsequently dried in a circulating air dryer at 60 °C. Yield: 4.6 g (90% of theoretical yield); Molecular formula: C7H5BrN2O (M = 213.03); Calculated value: molecular ion peak (M + H)+: 213/215; Measured value: molecular ion peak (M + H)+: 213/215; Rf-value: 0.5 (silica gel, dichloromethane/methanol = 10:1). | [References]
[1] Journal of Medicinal Chemistry, 2016, vol. 59, # 15, p. 7188 - 7211
[2] Patent: US2005/267115, 2005, A1. Location in patent: Page/Page column 35
[3] Patent: WO2005/103029, 2005, A1. Location in patent: Page/Page column 75
[4] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3719 - 3742
[5] Patent: WO2011/130628, 2011, A1. Location in patent: Page/Page column 231 |
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