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CAS No. : | 1910-85-6 | MDL No. : | MFCD18447826 |
Formula : | C12H8ClNS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TUZVTRCMDIUEBE-UHFFFAOYSA-N |
M.W : | 233.72 | Pubchem ID : | 350922 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.05 |
TPSA : | 37.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.72 cm/s |
Log Po/w (iLOGP) : | 2.6 |
Log Po/w (XLOGP3) : | 4.24 |
Log Po/w (WLOGP) : | 4.17 |
Log Po/w (MLOGP) : | 4.02 |
Log Po/w (SILICOS-IT) : | 3.85 |
Consensus Log Po/w : | 3.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.55 |
Solubility : | 0.00655 mg/ml ; 0.000028 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.73 |
Solubility : | 0.0043 mg/ml ; 0.0000184 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.69 |
Solubility : | 0.000474 mg/ml ; 0.00000203 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.77 |
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 |
---|---|---|
64% | With caesium carbonate In N,N-dimethyl-formamide at 130℃; for 10 h; Inert atmosphere | General procedure: To an oven-dried 25 mL ground mouth test tube equipped with a stir bar was added S-2-acetamidophenyl ethanethioate (0.5 mmol), 1-bromo-2-iodobenzene (0.6 mmol), Cs2CO3 (2.0 mmol), DMF (3 mL). The test tube was sealed with a sleeve rubber stopper and evacuated and refilled with argon for three cycles. The mixture was stirred 130 oC for 10 hours. After cooling to room temperature, the reaction mixture was quenched with water (20 mL), and extracted with ethyl acetate (20 mL) for three times. The combined organic layer was dried with anhydrous MgSO4, and condensed in vacuum on a rotary evaporator. The residual was purified on a silica gel chromatograph column by means of gradient elution (eluent: petroleum ether / ethyl acetate) to give the desired product. #10; |
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