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CAS No. : | 588-93-2 | MDL No. : | MFCD00012456 |
Formula : | C9H11Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NUPWGLKBGVNSJX-UHFFFAOYSA-N |
M.W : | 199.09 | Pubchem ID : | 136374 |
Synonyms : |
|
Num. heavy atoms : | 10 |
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 : | 48.72 |
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) : | -4.84 cm/s |
Log Po/w (iLOGP) : | 2.71 |
Log Po/w (XLOGP3) : | 3.77 |
Log Po/w (WLOGP) : | 3.4 |
Log Po/w (MLOGP) : | 3.98 |
Log Po/w (SILICOS-IT) : | 3.64 |
Consensus Log Po/w : | 3.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.76 |
Solubility : | 0.0345 mg/ml ; 0.000173 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.46 |
Solubility : | 0.0685 mg/ml ; 0.000344 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.45 |
Solubility : | 0.00706 mg/ml ; 0.0000355 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.15 |
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 |
---|---|---|
90.5% | With iron(III)-acetylacetonate; magnesium; zinc(II) chloride In tetrahydrofuran at 40 - 60℃; for 8 h; Inert atmosphere | General procedure: Under a nitrogen atmosphere, to a two-liter three-necked flask was added 236 g of p-dibromobenzene, 185 g of 1-bromopropane and 1 liter of anhydrous tetrahydrofuran; followed by addition of 204 g of zinc chloride, 36 g of magnesium powder and 18 Grams of acetylacetone iron. The mixture was heated to about 40 °C under stirring, the reaction was initiated after a few minutes, the reaction temperature was controlled at not more than 60 °C for 8 hours. The reaction mixture was then cooled to room temperature and quenched by stirring with 200 ml of water. The tetrahydrofuran solvent was recovered by distillation and the residue was diluted with 500 ml of toluene. The toluene layer was separated and washed twice with 200 ml of saturated brine and dried over anhydrous sodium sulfate Drying, filtration, filtrate recovery of toluene recovery, and then vacuum distillation, collecting at 94-97 °C / 10 mmHg to give 170 g of p-bromopyrophenyl. The yield was 85percent. |