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CAS No. : | 6007-85-8 | MDL No. : | MFCD27976700 |
Formula : | C6H2O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XQTUSPVIMZCNPC-UHFFFAOYSA-N |
M.W : | 154.14 | Pubchem ID : | 315608 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.06 |
TPSA : | 71.61 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) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.21 |
Log Po/w (XLOGP3) : | 0.97 |
Log Po/w (WLOGP) : | 1.06 |
Log Po/w (MLOGP) : | 1.01 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 1.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 2.58 mg/ml ; 0.0167 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.34 mg/ml ; 0.00868 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.72 |
Solubility : | 2.94 mg/ml ; 0.0191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
90% | Stage #1: at 130℃; for 20 h; Inert atmosphere Stage #2: With pyridine; dibromo sulfoxide In toluene at 0 - 130℃; for 23 h; Inert atmosphere |
2 mmol of 3,4-thiophenedicarboxylic anhydride and 3mmol 2-ethyl-1-hexylamine was added to a refluxing reactor equipped with a stirrer, 15 mL of a toluene solvent was added, The reaction was refluxed for 20 h at 130 °C under nitrogen and the reaction was allowed to cool to room temperature. And 16 mmol of dibromo sulfoxide was added with stirring at 0 °C, Then, 18 mmol of anhydrous pyridine was added thereto, and the mixture was stirred at room temperature for 3 hours. Heated to 130 °C reflux reaction 20h, the end of the reaction, the reaction cooled to room temperature, And then the product slowly dumped in a beaker containing ice, stirring constantly, The organic layer was collected by extraction with dichloromethane, and the organic layer was dried over anhydrous magnesium sulfate, filtered, evaporated, and subjected to column chromatography, rotary distillation, suction filtration and vacuum drying to obtain a compound of the formula of the product, the product yield was 90percent. |
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