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CAS No. : | 5279-32-3 | MDL No. : | MFCD00094476 |
Formula : | C7H4Br2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WPYAICCSYGUFTK-UHFFFAOYSA-N |
M.W : | 279.91 | Pubchem ID : | 225814 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.91 |
TPSA : | 18.46 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) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 3.12 |
Log Po/w (WLOGP) : | 2.94 |
Log Po/w (MLOGP) : | 2.65 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 2.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.94 |
Solubility : | 0.0318 mg/ml ; 0.000114 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.186 mg/ml ; 0.000666 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.85 |
Solubility : | 0.0394 mg/ml ; 0.000141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 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 |
---|---|---|
74% | With caesium carbonate In N,N-dimethyl-formamide at 120℃; for 2 h; Inert atmosphere | To a stirred solution of 4,5-dibromobenzene-1,2-diol13 S5 (2.00 g, 7.46 mmol) and cesium carbonate (3.89 g, 11.94 mmol) in DMF (75 mL) was added CH2Cl2 (762 μL, 11.94 mmol) at room temperature. The reaction mixture was then heated at 120 °C for 2 hours, after which time it was cooled to room temperature. Water (150 mL) was added to quench the reaction and the resulting solution was extractedwith EtOAc (5 x 100 mL). The combined organic extracts were washed with water (5 x 150 mL) and brine (2 x 150 mL), dried over Na2SO4, and concentrated in vacuo. Purification by column chromatography on silica gel, eluting with PET/Et2O (100:0 to 95:5), afforded 5,6-dibromobenzo[d][1,3]dioxole S6 (1.54 g, 5.50 mmol, 74 percent) as a white crystalline solid. |
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