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CAS No. : | 141403-49-8 | MDL No. : | MFCD22571764 |
Formula : | C21H27NO5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RQWPOWPOCHOWOX-SFHVURJKSA-N |
M.W : | 405.51 | Pubchem ID : | 11069512 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 108.24 |
TPSA : | 90.08 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 3.7 |
Log Po/w (XLOGP3) : | 4.3 |
Log Po/w (WLOGP) : | 4.92 |
Log Po/w (MLOGP) : | 3.59 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 3.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.72 |
Solubility : | 0.00772 mg/ml ; 0.000019 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.9 |
Solubility : | 0.000505 mg/ml ; 0.00000124 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.69 |
Solubility : | 0.000082 mg/ml ; 0.000000202 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.99 |
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 |
---|---|---|
78% | With triethylamine In dichloromethane at 0 - 20℃; | S-Ztoophenylalaninol (1 g, 3.98 mmol) was dissolved in DCM. To this solution, triethylamine and />-toluenesulphonyl chloride were added slowly at 0 °C. The reaction was then allowed to stir at room temperature overnight. After reaction completion, DCM was evaporated and the crude reaction mixture was purified using column chromatography. The pure product 13a was obtained as white fluffy solid in 78percent yield (1.26g). The pure product 13b was obtained as white solid in 81percent yield |
38% | With triethylamine In dichloromethane at 20℃; for 3 h; | Boc- L-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and/7-toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mL) and to the solution was added triethylamine (0.84 mL, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0- 20 percent ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38percent). Purity 99 percent (HPLC). |
38% | With triethylamine In dichloromethane at 20℃; for 3 h; | Boc- L-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and />toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mL) and to the solution was added triethylamine (0.84 mL, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0- 20 percent ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38percent). Purity 99 percent (HPLC). |
38% | With triethylamine In dichloromethane at 20℃; for 3 h; | 10250] Boc-E-phenylalaninol (1.01 g, 4.0 mmol, 1.0 equiv.) and p-toluenesulfonyl chloride (0.92 g, 4.8 mmol, 1.2 equiv.) were dissolved in dichloromethane (20 mE) and to the solution was added triethylamine (0.84 mE, 6.0 mmol, 1.5 equiv.) at room temperature. The resulting mixture was stirred for 3 h, and then the reaction was quenched with saturated ammonium chloride solution. The phases were separated and the water layer was extracted with ether twice. The combined organic phase was washed once with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was chromatographed on silica gel (0-20percent ethyl acetate in hexane) to afford 231 as a white solid (0.61 g, 38percent). Purity 99percent (HPEC). |
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