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CAS No. : | 20020-27-3 | MDL No. : | MFCD01715258 |
Formula : | C9H12O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NCLPKLKVZDQOFW-UHFFFAOYSA-N |
M.W : | 200.26 | Pubchem ID : | 146679 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.07 |
TPSA : | 51.75 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.83 |
Log Po/w (SILICOS-IT) : | 1.33 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.36 mg/ml ; 0.00681 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 1.01 mg/ml ; 0.00503 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.109 mg/ml ; 0.000545 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
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 |
---|---|---|
99% | With triethylamine In dichloromethane at 0 - 20℃; for 3 h; Inert atmosphere | General procedure: To a solution of corresponding alcohol (12A-B) or (15A-B) or (17A-B) or (19A-B) or (23A-B) (2.14 mmol) and triethylamine (0.36 mL, 2.59 mmol) in anhydrous dichloromethane (6 mL), kept to 0 °C, was added mesyl chloride (0.18 mL, 2.31 mmol). The reaction was maintained at 0 °C during the first hour, followed by warming to room temperature, under vigorous stirring and nitrogen atmosphere for 3 h. At the end of this time the solution was extracted with dichloromethane (3 .x. 30 mL) and the combined organic extracts were washed with a 10percent aqueous hydrochloric acid solution, brine, dried over sodium sulfate and evaporated. The obtained residue was separated by chromatography on silica gel eluted with dichloromethane, followed by chloroform to give the desired O-mesylated derivatives, as described in Supplementary Material. |
76% | Stage #1: With triethylamine In tetrahydrofuran at 0℃; Stage #2: at 0 - 20℃; |
General procedure: To a flask that was charged with the benzyl alcohol (10 mmol), triethylamine (20 mmol) in THF (25 mL) cooled at 0 °C, was added mesyl chloride (20 mmol) in THF (50 mL) over half an hour. Then the mixture was allowed to stir at room temperature for about 20-30 min. Cold water was added to the mixture, then the mixture was extracted with diethyl ether (125 mLx1). Triethylamine (5 mol) was added into the crude product solution to remove the unreacted mesyl chloride. Then the solution was washed with saturated aqueous NaHCO3 (10 mL), cold water (25 mL) and brine (25 mL). The solution was dried over anhydrous Na2SO4. Removal of the solvent under reduced pressure gave the benzyl mesylate products, which are used in the coupling reaction without further purification. |
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