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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 113826-06-5 | MDL No. : | MFCD00010834 |
Formula : | C10H12O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NOQXXYIGRPAZJC-SECBINFHSA-N |
M.W : | 228.26 | Pubchem ID : | 154187 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.17 |
TPSA : | 64.28 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.88 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 1.14 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 1.68 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.01 |
Solubility : | 2.25 mg/ml ; 0.00988 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.08 |
Solubility : | 1.88 mg/ml ; 0.00824 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.273 mg/ml ; 0.00119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.26 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P201-P273-P280-P302+P352-P305+P351+P338+P310-P308+P313 | UN#: | 3077 |
Hazard Statements: | H317-H318-H341-H350-H411 | Packing Group: | Ⅲ |
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 |
---|---|---|
85% | With triethylamine In dichloromethane at 0℃; for 3 h; | Paratoluenesulfonyl chloride (PTSC, 25.0 g) and (R)-oxiran-2-ylmethanol (6.0 mL) were dissolved in anhydrous dichloromethane (DCM, 250 mL), then, triethylamine (TEA, 36.0 mL) was dropwise added in the mixture at 0 °C. After reacting for 3 h at 0 °C, the reaction liquid was concentrated. At last, the residue was purified by flash column chromatography with ethyl acetate/petroleum ether to obtain the title compound 2 (17.6 g). White solid; yield:85.0percent; mp: 44–46 C; [a]D25 = +18.3 (c 1.7, acetonitrile). IR (KBr)1598, 1363, 1177, 969, 666, 556. 1H NMR (400 MHz, DMSO-d6) d7.83 (d, J = 8.1 Hz, 2H), 7.52–7.46 (m, 2H), 4.43 (d, J = 11.6 Hz, 1H), 3.85 (dddd, J = 7.0, 5.7, 3.7, 1.9 Hz, 1H), 3.26–3.17 (m, 1H), 2.78(t, J = 4.6 Hz, 1H), 2.66–2.58 (m, 1H), 2.42 (s, 3H). ESI-MS m/z: 251.2[M+Na]+. |
85% | With triethylamine In dichloromethane at 0℃; for 3 h; | Tosyl chloride (25.0 g) was dissolved in redissolved dichloromethane (250 mL) and (R)-glycidol (6.0 mL) was added to the solution.Triethylamine (36.0 mL) was added dropwise to the reaction solution at 0° C. The reaction was carried out for 3 hours, evaporated to dryness and passed through the column. This gave 17.6 g of a white solid with a yield of 85.0percent. |
78% | With hydrogenchloride; sodium hydroxide; N,N-dimethylamino-pyridine In water; toluene | Example 4 Peparation of Optically Active Glycidyl Tosylate To a solution of 6.7 g of (R)-glycidol (0.09 mol)(optical purity: 99.4percent ee) and 50 ml of water, 0.17 g of N,N-dimethylaminopyridine (0.0014 mol) and 17.2 g of p-toluenesulfonyl chloride (0.09 mol) in 50 ml of toluene, and then 18.1 g of 24percent sodium hydroxide (0.11 mol) were added under stirring at 0-5° C. And the solution was stirred for one hour. After separation with a separating funnel, the organic layer was washed with 50 ml of 1percent hydrochloric acid and 50 ml of water. The excess solvent was removed under vacuo. The chemical purity by HPLC and optical purity at that time were 99.5percent, 99.5percent ee respectively. The residue was recrystallized from isopropyl alcohol/hexane=1/1 (V/V) to give 16.1 g of (S)-glycidyl tosylate (yield 78percent). Chemical purity: 99.9percent, Optical purity: 99.6percent ee |
99.5 % ee | With triethylamine In dichloromethane at 0 - 20℃; for 1 h; | To 1.2 L of a methylene chloride solution of (R)-3-chloro-l,2-propanediol (200g, 99.5percent ee) was added 499 g of potassium phosphate tribasic, and then the obtained solution was refluxed, under stirring, for 3 hours. The resulting solution was cooled to 0°C, and 201 g of triethylamine, 4 g of 4-(dimethylamino)pyridine, and tosyl chloride (69 g x 5) was added to the solution. After additional stirring for 1 hour at a room temperature, the reaction mixture was successively washed with 2.2 L of 5percent aqueous potassium carbonate solution, 2 L of IN aqueous hydrogen chloride solution, and 1 L of water. The organic layer was dried with 50 g of anhydrous sodium sulfate and filtrated. Evaporation of the methylene chloride under reduced pressure gave a crude product (chemical purity: 99.3percent, optical purity 99.5percent ee). After addition of hexane to the resulting residue, the obtained solid product was filtrated to give 337 g of the targeted product:-Yield: 81.5percent- Chemical purity: 99.8percent- Optical purity (GC) 99.5percent ee- Melting point: 47~49°C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With hydrogenchloride; N,N-dimethylamino-pyridine; potassium carbonate; triethylamine In water | Comparative Example 3 To a suspension of 37.5 g of potassium carbonate (0.27 mol) and 250 ml of 1,2-dichloroethane, was added dropwise at 24-28° C. 20 g of (S)-3-chloro-1,2-propanediol (0.18 mol) (optical purity: 98.9percent ee). After finishing the addition, the solution was stirred for 26 hours and cooled. To the reaction solution were added dropwise under stirring at 5-10° C. 20.1 g of triethylamine (0.2 mol) and 0.4 g of N,N-dimethylaminopyridine (0.0033 mol) and 34.5 g of p-toluenesulfonyl chloride (0.18 ml) in order. After finishing the addition the mixture was stirred for 3 hours and the resulting salt was dissolved by adding 150 ml of 3percent hydrochloric acid. The organic layer was washed with 150 ml of 1percent hydrochloric acid and 150 ml of water. The excess solvent was removed under vacuo. The chemical purity and optical purity at that time were 93.7percent, 96.6percent ee respectively. The residue was recrystallized from isopropyl alcohol/hexane=1/1 (V/V) to give 28.9 g of (S)-glycidyl tosylate (yield 70percent). Chemical purity: 98.3percent, optical purity: 97.5percent ee |
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