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CAS No. : | 13108-52-6 | MDL No. : | MFCD00054553 |
Formula : | C6H3Cl4NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NMCCNOZOBBWFMN-UHFFFAOYSA-N |
M.W : | 294.97 | Pubchem ID : | 61579 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.37 |
TPSA : | 55.41 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) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 2.14 |
Log Po/w (WLOGP) : | 4.18 |
Log Po/w (MLOGP) : | 2.27 |
Log Po/w (SILICOS-IT) : | 3.35 |
Consensus Log Po/w : | 2.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.27 |
Solubility : | 0.159 mg/ml ; 0.000539 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.342 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.79 |
Solubility : | 0.00475 mg/ml ; 0.0000161 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.31 |
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 |
---|---|---|
96% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; Cooling with ice | 2,3,5,6-tetrachloro-4-mercaptopyridine (10 g, 38.0 mmol)Dissolved in dichloromethane DCM) (80 mL)Ice water bath cooling,Were added over 15 minutes in three portions each batch compartmentM-chloroperoxybenzoic acid (14.4 g, 83.6 mmol).The reaction solution was allowed to react at room temperature for three hours.GC detection of raw materials have been completed.The reaction solution was washed with (2 x 20 mL) saturated sodium carbonate solution,And then washed with (2 x 20 mL)The organic phase was dried over anhydrous sodium sulfate,Filtered and concentrated under reduced pressure crude,The crude product was added with ethanol (5 mL)Filtered and dried to give (10.8 g, 96percent)2,3,5,6-tetrachloro-4-methanesulfonylpyridine. |
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