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CAS No. : | 24988-36-1 | MDL No. : | MFCD00061097 |
Formula : | C8H8Br2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SVPXSTJZZSDWIA-UHFFFAOYSA-N |
M.W : | 295.96 | Pubchem ID : | 2729617 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.83 |
TPSA : | 18.46 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) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 2.78 |
Log Po/w (XLOGP3) : | 3.25 |
Log Po/w (WLOGP) : | 3.23 |
Log Po/w (MLOGP) : | 2.93 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 3.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.96 |
Solubility : | 0.0324 mg/ml ; 0.00011 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.31 |
Solubility : | 0.144 mg/ml ; 0.000488 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.35 |
Solubility : | 0.0133 mg/ml ; 0.0000449 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
50 % de | With tetrapropylammonium nonabromide In dichloromethane at 0℃; for 0.0833333 h; Inert atmosphere | General procedure: A 0.66 M Pr4NBr9 in CH2Cl2 solution was prepared as described in General Procedure A. A 10-mL round-bottom flask equipped witha magnetic stir bar was charged with CH2Cl2 (1 mL) and the desired substrate (2 mmol). This solution was cooled to 0 °C and the Pr4NBr9 solution (0.75 mL, 25 molpercent) was added dropwise. The mixture was allowed to warm to r.t. and stirred for the reported time. Then the reaction was quenched and worked up as described in General Procedure A. |
80 %Spectr. | With sulfuric acid; C20H21BrCuN4O; oxygen; lithium bromide In acetonitrile at 70℃; for 24 h; | A reaction flask was loaded with 33 m-(MeO)2C6H4 (0.3mmol), 34 LiBr (0.45mmol), Cu complex (5molpercent) and 67 H2SO4 (0.3mmol) in 19 CH3CN (0.5mL). The mixture was heated at 70°C under oxygen atmosphere for 24h. The product yields were determined by 1H NMR integration with the use of methylsulfone as the internal standard in 68 CDCl3. |
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