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CAS No. : | 33733-73-2 | MDL No. : | MFCD00041395 |
Formula : | C7H7BrS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NKYFJZAKUPSUSH-UHFFFAOYSA-N |
M.W : | 203.10 | Pubchem ID : | 2735627 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.86 |
TPSA : | 25.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 3.17 |
Log Po/w (MLOGP) : | 3.64 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 3.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.101 mg/ml ; 0.000498 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.199 mg/ml ; 0.00098 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.75 |
Solubility : | 0.036 mg/ml ; 0.000177 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 | 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 |
---|---|---|
60% | With di-tert-butyl peroxide In acetonitrile at 120℃; for 12 h; Sealed tube | General procedure: Arylboronic acid (1.0 mmol), dimethyldisulfide (2.0 mmol), DTBP (3.0 mmol) andCH3CN (2.0 mL) were taken in a sealed tube. The reaction mixture was stirred at120 °C for 12 hours in air. After cooling to room temperature, the product was dilutedwith H2O (5 mL) and extracted with EtOAc (4×10 mL). The extracts were combinedand washed by brine (3×10 mL), dried over MgSO4, filtered, and evaporated, andpurified by chromatography on silica gel to obtain the desired products with ethylacetate/hexane (v/v=1:301:100). The products were characterized by their spectraland analytical data and compared with those of the known compounds (Seesupporting information). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | at 120℃; for 12 h; Inert atmosphere; Schlenk technique; Green chemistry | General procedure: Diaryl disulfide (0.5mmol), DTBP (3.0mmol) and CH3CN (2.0mL) were taken in a 25mL Schlenk round-bottomed flask. The reaction mixture was stirred at 120 °C for 12h under a nitrogen atmosphere. After cooling to room temperature, the product was diluted with H2O (5mL) and extracted with EtOAc (4×10mL). The extracts were combined and washed by brine (3×10mL), dried over MgSO4, filtered, and evaporated, and purified by chromatography on silica gel to obtain the desired products with ethyl acetate/hexane (v/v=1:30 - 1:100). The products were characterized by their spectral and analytical data and compared with those of the known compounds (See Supporting information). |
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