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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 19294-04-3 | MDL No. : | MFCD00182480 |
Formula : | C9H10Br2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKDWRXXKHRUFMS-UHFFFAOYSA-N |
M.W : | 277.98 | Pubchem ID : | 316162 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.08 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 2.74 |
Log Po/w (XLOGP3) : | 3.4 |
Log Po/w (WLOGP) : | 3.48 |
Log Po/w (MLOGP) : | 4.13 |
Log Po/w (SILICOS-IT) : | 4.3 |
Consensus Log Po/w : | 3.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.98 |
Solubility : | 0.0293 mg/ml ; 0.000105 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.08 |
Solubility : | 0.232 mg/ml ; 0.000833 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.3 |
Solubility : | 0.00141 mg/ml ; 0.00000506 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 | UN#: | 1759 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 60℃; for 2.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 45℃; for 4h; | A mixture of 1,3-bis(bromomethyl)-5-methylbenzene (1 equiv), <strong>[15777-70-5]4-hydroxy-3-methylbenzonitrile</strong> (2 equiv), and K2CO3 (3 equiv) in DMF is heated at 45 C for 4 hours. The reaction is then diluted with ice water and stirred for 30 minutes. The resulting precipitate is filtered, washed with water, and dried in air. The isolated precipitate is dissolved in dichlorometha e, dried over anhydrous magnesium sulfate, filtered, and concentrated under reduced pressure. The residue is triturated with hexane, filtered, and dried under vacuum to yield 4,4'-(((5-methyl-1,3-phenylene)bis(methylene))bis(oxy))bis(3-methylbenzonitrile). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium carbonate In N,N-dimethyl-formamide at 45℃; for 4h; | 1 General procedures for the preparation of dinitriles (Method A) General procedure: A mixture of 1,3-bis (bromomethyl)-benzene/substituted benzene (5 mmol), 4- hydroxybenzonitrile or 4-hydroxy substituted benzonitrile (10 mmol) and anhydrous K2CO3 (2.07 g, 15 mmol) in 10 mL DMF was heated at 45 °C for 4 hours. Then the reaction mixture was diluted with ice water (70 mL) and stirred for 30 minutes. The white precipitate was filtered, washed with water, and dried in air. Then the white solid was dissolved in organic solvent (75 mL) (DCM, methanol or THF). The organic phase was dried over anhydrous MgSCri. MgSCri was then filtered and the supernatant was concentrated with rotavapor to afford crude product. The crude product was then triturated with hexane, filtered and dried in vacuum to yield white solid in 80-90% yield. |
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