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CAS No. : | 4887-80-3 | MDL No. : | MFCD00272526 |
Formula : | C8H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ILMHAGCURJPNRZ-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 78598 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.59 |
TPSA : | 37.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 0.7 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 1.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.42 |
Solubility : | 0.564 mg/ml ; 0.00381 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.19 |
Solubility : | 0.947 mg/ml ; 0.00639 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.142 mg/ml ; 0.000959 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | for 2 h; Heating / reflux | Example 92; 4-(lH-Benzoimidazol-5-yloxy)-N-(4-bromo-phenyl)-3-(7-isopropyl-pyrido[2,3-d]pyrimidin-4- ylamino)-benzamide; Example 92A; lH-Benzoimidazol-5-ol; [0458] A solution of 5-methoxybenzimidazole (500 mg, 3.374 mmol) in 48percent hydrobromic acid (10 mL) was refluxed for 2 hours. The reaction was cooled to room temperature, the solvent removed by rotary evaporation under vacuum, and the residue azeotroped with toluene (50 mL) to provide the title compound as a tan solid (701 mg, 96percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With triethylsilane; palladium 10% on activated carbon In tetrahydrofuran at 20℃; for 18 h; Inert atmosphere | General procedure: A 16 mL vial with a PTFE/silicone septum and a nitrogen-bubbler line was charged with N-benzylbenzimidazole (208.1 mg, 1.0 mmol), Pd/C (10 wt percent, dry powder, reduced) (20 mg) and THF (5 mL). The mixture was treated at rt with triethylsilane (320 µL, 2.0 mmol) and then stirred under nitrogen for 14 h at rt. The mixture was filtered through a 0.45 µM PTFE syringe filter and the filtrate was concentrated in vacuo. The residue was purified by column chromatography (0 to 10percent MeOH/ dichloromethane) to afford benzimidazole as a colorless solid (117.6 mg, 0.996 mmol 99percent). The reactions generally exhibit an induction period of 5 to 30 min as indicated by the initiation of gas release (i.e., bubbling) from the reaction mixture. The use of Pd/C on a dry matrix is imperative as wet Pd/C results in decreased yield or no reaction. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With sodium hydroxide In ethanol; water at 70℃; for 1.5 h; Green chemistry | General procedure: TUD (20 mmol) was added in batches to a solution of substituted 2‑nitroanilines (5 mmol) and NaOH (20 mmol) in H2O (15 mL) and EtOH (5 mL) at 70 °C. The reaction mixture was stirred for a certain period of time as required to complete the reaction (monitored byTLC). After cooling, 10percent NaOH solutions were added until pH = 9–10, the precipitated solid was filtered off and washed with water to obtain crude product. The crude product was recrystallised from water to give a white solid. The physical and spectra data of the compounds 2a–h were as follows. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | at 120℃; for 6 h; | General procedure: To a 10mL three-necked round bottle was charged with 1a (0.54 g, 5 mmol), imidazolium chloride (0.09 g, 0.5 mmol) and N,N-dimethylformamide 2 mL. The resulting solution was warmed to120 °C and stirred at this temperature for 6 h. When the reaction was completed, 25 mL water was added and the resulting mixture was extracted with 25 mL ethyl acetate twice. The combined organic layer was successively washed with H2O (50 mL) and then brine (50 mL), then dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel with petroleum ether and ethyl acetate or recrystallized from petroleum ether/EA to give the title products. |
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