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CAS No. : | 31704-11-7 | MDL No. : | MFCD00806415 |
Formula : | C16H11N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQWLWMHHMQYNIE-UHFFFAOYSA-N |
M.W : | 245.28 | Pubchem ID : | 723044 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 19 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.83 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.37 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 3.78 |
Log Po/w (MLOGP) : | 2.78 |
Log Po/w (SILICOS-IT) : | 4.01 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.19 |
Solubility : | 0.0159 mg/ml ; 0.0000647 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.97 |
Solubility : | 0.0261 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.74 |
Solubility : | 0.0000449 mg/ml ; 0.000000183 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
57% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43.4% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With sulfur at 160 - 170℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk. m. Et3N (Tab. III); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
/BRN= 205479/; | ||
o-Phenylendiamin, Lepidin; | ||
o-Phenylendiamin, 4-Methyl-chinolin, S; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With iron; sulfur at 150℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | In methanol at 65℃; for 1.5h; Molecular sieve; chemoselective reaction; | 4.2.1 Typical experimental procedure for the synthesis of 2-arylbenzimidazoles: General procedure: o-Phenylenediamine (1, 260mg, 2.4mmol) and 3,4,5-trimethoxybenzaldehyde (2, 392mg, 2mmol) were dissolved in methanol (15mL). To this reaction mixture, 1g molecular sieves 3Å were added and reaction mixture was refluxed for 1.5h. On completion, it was filtered and solvent was evaporated. The residue was purified through column chromatography over silica gel (60-120 mesh) and eluted with hexane-chloroform. Compound 1,2-diarylbenzimidazole (4e) was eluted at 70% chloroform-hexane polarity followed by 2-arylbenzimidazole (3e) at 2% acetone-chloroform. |
52% | With silica gel In dichloromethane at 20℃; |
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