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CAS No. : | 10238-21-8 | MDL No. : | MFCD00056625 |
Formula : | C23H28ClN3O5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNNLBTZKUZBEKO-UHFFFAOYSA-N |
M.W : | 494.00 | Pubchem ID : | 3488 |
Synonyms : |
Glyburide
|
Chemical Name : | 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide |
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.39 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 126.25 |
TPSA : | 121.98 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 2.81 |
Log Po/w (XLOGP3) : | 4.81 |
Log Po/w (WLOGP) : | 4.72 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 3.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.48 |
Solubility : | 0.00165 mg/ml ; 0.00000334 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.1 |
Solubility : | 0.0000389 mg/ml ; 0.0000000787 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.71 |
Solubility : | 0.00000963 mg/ml ; 0.0000000195 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P273-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H413 | 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 |
---|---|---|
4.49 g | With 18-crown-6 ether; potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 0 - 5℃; for 6 h; Reflux | 3.69 g (10 mmol) of Compound IV was dissolved in 50 mL of DMF.1.34 g (12 mmol) of potassium tert-butoxide and 0.8 g (3 mmol) of 18-crown-6 ether are added;Cyclohexyl isocyanate is dissolved in DMF,Formulated as a 1mol/L solution13 mL of this solution was added dropwise to the solution of compound IV at 0-5°C.After it is completely added,Warming to reflux reaction for 6h,Pour into 1N dilute hydrochloric acid at 0-5°C,Filtering,Vacuum drying4.49 g (9.1 mmol) of glyburide was obtained. |