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CAS No. : | 4455-15-6 | MDL No. : | MFCD00041258 |
Formula : | C5H10O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OCCWQCYBCZADCE-UHFFFAOYSA-N |
M.W : | 166.20 | Pubchem ID : | 78201 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.4 |
TPSA : | 68.82 Ų |
GI absorption : | High |
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) : | -7.39 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | -0.11 |
Log Po/w (WLOGP) : | 0.67 |
Log Po/w (MLOGP) : | -0.23 |
Log Po/w (SILICOS-IT) : | -0.12 |
Consensus Log Po/w : | 0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.54 |
Solubility : | 48.3 mg/ml ; 0.29 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.88 |
Solubility : | 21.8 mg/ml ; 0.131 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.07 |
Solubility : | 14.1 mg/ml ; 0.0849 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
100% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 10 - 20℃; for 24 h; | b) Preparation of methanesulfonyl-acetic acid ethyl ester To the solution of methylsulfanyl-acetic acid ethyl ester (example 61a, 73.4 g, 0.547 mol) in methylene chloride (1000 mL), 3-chloroperoxybenzoic acid (m-CPBA, 217 g, 1.094 mol) was added in portions to maintain the temperature under 10 degrees. After addition, the reaction mixture was allowed to stir at about room temperature for 24 hours. After the reaction, the solid was filtered, the filtrate was neutralized with potassium carbonate to pH=7. The organic layer was collected, washed with brine, dried over sodium sulfate, and then concentrated in vacuo to give methanesulfonyl-acetic acid ethyl ester (90 g, 100percent) as a solid. LC-MS m/e 167 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With hydrogenchloride In 1,4-dioxane for 16 h; Heating / reflux | [0348] Method 14-1: Schemes 14a describes the synthesis of compound 72 of Formula IScheme 14aO O OMethanesulfonyl-acetic acid (69) (5 3 g, 38 4 mmol) was suspended in ethyl alcohol (5O mL) A 4M solution of HCl in dioxane (8 mL) was added The mixture stirred at reflux for 0 5 h, everything had dissolved at this point The mixture continued to stir at reflux for a total of 16 h Upon cooling, the solution was concentrated in vacuo to approximately 20 mL The oil was diluted with ethyl acetate (300 mL), washed with water (100 mL), brine (100 ml), dried over magnesium sulfate and concentrated in vacuo to a golden oil Purification by flash column chromatography (30percent ethyl acetate in hexanes, Merck silica gel 60, 40-63 μm) afforded the desired product, methanesulfonyl-acetic acid ethyl ester (70) (5 67 g, 34 12 mmol, 89 percent yield), as a <n="161"/>clear oil upon concentrating. 1HNMR (400 MHz, DMSO-d6) δ: 1.22 (3H, t, J= 7.0 Hz), 3.13 (3H, s), 4.17 (2H, quartet, J= 7.0 Hz), 4.38 (2H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | at 20℃; for 12 h; | To a solution of ethyl 2-bromoacetate (330 g, 1.98 mol) in DMF (1500 mL) was added MeSO2Na (240 g, 2.35 mol). The mixture was stirred at room temprature for 24 hours. Then water was added, and the resulted mixture was extracted with ethyl acetate. The separated organic layer was washed with brine, dried over Na2SO4 , and concentrated in vacuo to give ethyl 2-methylsulfonylacetate (280 g, 85percent); 1H NMR (400 MHz, CDCI3) δ 4.20 (2H, q), 3.95 (2H, s), 3.13 (3H, s), 1.23-1.25 (3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | Stage #1: at 5 - 10℃; for 0.5 h; Stage #2: at 5 - 20℃; for 2.5 h; |
General procedure: 34percent H2O2 (2 mL, 20 mmol) was added to a cooled solution ofFeSO4·7H2O (2.78 g, 10 mmol) in DMSO (40 mL), and themixture was stirred for 30 min at 5–10 °C. Then, xanthate 1a(2.4 g, 10 mmol), FeSO4·7H2O (2.78 g, 10 mmol), and H2O2(2 mL,20 mmol) were added and the reaction mixture was stirred for30 min at 5–10 °C and, then, 2 h at r.t. (TLC control). The reactionmixture was poured into H2O (30 mL) and extracted withEtOAc (4 × 50 mL). The combined organic phases were washedwith brine, dried over anhydrous Na2SO4, filtered, and evaporatedunder reduced pressure. The resulting crude mixture ofproducts was purified by silica column chromatography usingEtOAc–PE (1:4) as eluents. The yield of compound 3a was 1.71 g(86percent). |
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