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CAS No. : | 62871-28-7 | MDL No. : | MFCD00795713 |
Formula : | C13H9BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DHGHFCLCUPPGKW-UHFFFAOYSA-N |
M.W : | 289.13 | Pubchem ID : | 4450897 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 71.25 |
TPSA : | 48.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 3.58 |
Log Po/w (WLOGP) : | 3.7 |
Log Po/w (MLOGP) : | 2.86 |
Log Po/w (SILICOS-IT) : | 3.72 |
Consensus Log Po/w : | 3.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.47 |
Solubility : | 0.00969 mg/ml ; 0.0000335 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.29 |
Solubility : | 0.0147 mg/ml ; 0.0000509 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.7 |
Solubility : | 0.000578 mg/ml ; 0.000002 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
89% | With A-FGO catalyst In tetrahydrofuran for 2 h; Reflux; Ionic liquid; Green chemistry | General procedure: A mixture of 1,2-phenylenediamine (0.54 g, 5.0 mmol) and 4-nitrobenzaldehyde(1.133 g, 7.5 mmol) in tetrahydrofuran (10 mL) was taken and A-FGO as thecatalyst (0.1 g) was added at room temperature. The resulting mixture was stirredfor 2 h at reflux temperature. Upon completion of the reaction (monitored by TLC), dichloromethane (10 mL) was added while being stirred for 15 min at ambient temperatures. The catalyst was removed by filtration and washed with dichloromethane for reuse in the next cycles (up to five runs) (Fig. 5). The crude product was purified by recrystallisation from ethanol to produce 0.53 g of 2-(4-nitrophenyl)benzimidazole (3d) (Ra = 98 percent). A similar procedure was applied for all other compounds. All the benzimidazole derivatives were fully characterised using the usual spectroscopic techniques. |
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