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CAS No. : | 17025-47-7 | MDL No. : | MFCD00060068 |
Formula : | C7H5Br3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DWWMSEANWMWMCB-UHFFFAOYSA-N |
M.W : | 392.89 | Pubchem ID : | 86912 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 63.18 |
TPSA : | 42.52 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 2.03 |
Log Po/w (XLOGP3) : | 3.94 |
Log Po/w (WLOGP) : | 4.34 |
Log Po/w (MLOGP) : | 2.9 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 3.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.97 |
Solubility : | 0.00423 mg/ml ; 0.0000108 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.53 |
Solubility : | 0.0115 mg/ml ; 0.0000293 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.86 |
Solubility : | 0.00549 mg/ml ; 0.000014 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.46 |
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 |
---|---|---|
72% | at 75℃; for 5 h; | General procedure: To a solution of NaOH (15percent w/w, 8 mL) cooled to 5 °C, Br2 (0.4 mL, 15 mmol, 3 equiv) was added dropwise while maintaining the temperature of the mixture below 10 °C. Next, the sulfone (5 mmol, 1 equiv) was added in one portion. The resulting mixture was stirred for the given time (Table 1) at 75 °C. The mixture was cooled to room temperature, and the precipitate filtered off, washed with H2O, dried in air, and crystallized from 2-PrOH. See Supplementary data for the characterization of the bromination products obtained |
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