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CAS No. : | 939791-38-5 | MDL No. : | MFCD14105612 |
Formula : | C27H26F3N7O6S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LKLWTLXTOVZFAE-UHFFFAOYSA-N |
M.W : | 665.66 | Pubchem ID : | 16118986 |
Synonyms : |
VS-6062 besylate;PF-562271 (besylate);PF-00562271 Besylate
|
Num. heavy atoms : | 45 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 162.93 |
TPSA : | 200.34 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.44 cm/s |
Log Po/w (iLOGP) : | 2.77 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 6.47 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 2.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -5.48 |
Solubility : | 0.00223 mg/ml ; 0.00000335 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.57 |
Solubility : | 0.000179 mg/ml ; 0.000000269 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.05 |
Solubility : | 0.00000593 mg/ml ; 0.0000000089 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
82% | at 70℃; Industry scale | To a Naljug, benzenesulfonic acid (1.8 kg, 1.5 eq.) and water (2 L) were added and agitated until the solution was homogeneous. The solution was then added to the reactor under speck free conditions. The product of step 3, the free base of Formula I (3.8 kg) was charged to a separate reactor followed by ethanol/water (20 gal/15 gal), the heated to 70° C. The hot slurry was transferred to the reactor containing the salt solution under speck free conditions. The reactor was cooled to 20-30° C. over 2 hrs then held between 20-30° C. for 12 hours. No solids were collected upon the first filtration. The solution was returned to the reactor under speck free conditions and the reactor cooled to 10-20° C. Material rapidly crystallized out of solution and was granulated for 12 hours. The slurry was filtered through a Nutche filter and the solids were isolated and dried for 24 hours at 20-30° C. The material was milled using the Bantam Mill. The final amount isolated was 4.02 kg, overall yield 82percent. |