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CAS No. : | 1005342-46-0 | MDL No. : | MFCD23160049 |
Formula : | C26H33FN4O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UFPFGVNKHCLJJO-SSKFGXFMSA-N |
M.W : | 500.63 | Pubchem ID : | 24737642 |
Synonyms : |
NVP-LCL161
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 137.6 |
TPSA : | 119.64 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 3.83 |
Log Po/w (XLOGP3) : | 4.34 |
Log Po/w (WLOGP) : | 3.56 |
Log Po/w (MLOGP) : | 1.56 |
Log Po/w (SILICOS-IT) : | 5.0 |
Consensus Log Po/w : | 3.66 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.25 |
Solubility : | 0.00281 mg/ml ; 0.00000561 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.57 |
Solubility : | 0.000136 mg/ml ; 0.000000271 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -6.38 |
Solubility : | 0.000207 mg/ml ; 0.000000413 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 5.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
80% | Stage #1: With hydrogenchloride In ethyl acetate; isopropyl alcohol at 42 - 48℃; for 2.5 h; Stage #2: With potassium carbonate In water; ethyl acetate; isopropyl alcohol at 2 - 21℃; for 0.5 h; |
B6 to B7 (Compound (I))Charge a 2 L Argonaut reactor with 12O g (20 mmol) of crude B6 in 360.8 g (400 mL) of ethyl acetate. Heat the solution to 45 +/- 30C , slowly add 109.1 g (120 mL) of HCI (5-6 N) in isopropyl alcohol while maintainingtemperature at 45 +/- 30C over 30 min. Stir and hold at 45 +/- 3 0C for 2 h. Take a sample for Process Steering Control. If PSC passes, cool the reaction mixture to 18 +/- 3 0C. Slowly add this solution to a 2 L Argonaut reactor containing 82.9 g of potassium carbonate in 500 g of water while maintaining the temperature at 5 +/- 30C. Stir at 5 +/- 3°C for 30 min, add 451 g (500 mL )of ethyl acetate. Warm the solution to 20 +/- 3°C and hold at this temperature for 1 h. Separate the two layers. Keep the top layer since B7 is in this organic phase. Wash the organic layer with 286.6 g (250 mL) of brine. Separate the bottom layer (aqueous).Concentrate the top organic layer to 500 mL under vacuum at 300C. Slowly add 1368 g (2 L) of heptanes while maintaining the temperature at 30 +/- 3 0C. Cool the suspension to 18 +/- 3 0C and hold at 18 +/- 3 0C for 1 h. Filter the solids and wash the solids with 136 g ( 200 mL) of heptanes containing octastat. Dry the solids in an oven at 45 0C for 16 h to give 80 g of B7 in 80percent yield. |