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CAS No. : | 18648-66-3 | MDL No. : | MFCD01790865 |
Formula : | C20H15Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HUCFDUOIMSRYAA-UHFFFAOYSA-N |
M.W : | 335.24 | Pubchem ID : | 630600 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 94.0 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.54 cm/s |
Log Po/w (iLOGP) : | 3.72 |
Log Po/w (XLOGP3) : | 6.77 |
Log Po/w (WLOGP) : | 5.93 |
Log Po/w (MLOGP) : | 6.15 |
Log Po/w (SILICOS-IT) : | 6.06 |
Consensus Log Po/w : | 5.73 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.62 |
Solubility : | 0.0000804 mg/ml ; 0.00000024 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.58 |
Solubility : | 0.0000889 mg/ml ; 0.000000265 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.34 |
Solubility : | 0.00000152 mg/ml ; 0.0000000045 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.39 |
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 |
---|---|---|
90% | Stage #1: at 150℃; for 24 h; Inert atmosphere Stage #2: With potassium <i>tert</i>-butylate In tetrahydrofuran for 24 h; |
40.00 g of p-bromobenzyl bromide (0.16 mol) and 83.6 mL of triethyl phosphite (0.48 mol) were added to a solution of 500 mlThree bottles,Magnetic stirring and argon, oil bath heated at 150 ° C for 24 hours, cooled to room temperature,Get Ye Lide reagent.To the three-necked flask was added 450 ml of tetrahydrofuran (THF), 21.87 g of benzophenone (0.12 mol) and 40.39 g of potassium tert-butoxide (t-BuOK, 0.36 mol) were added and the mixture was stirred for 24 h. After the reaction was stopped, The solution was poured into water and extracted with a large amount of white precipitate. The precipitate was collected by extraction with a funnel, washed three times with ethanol and dried in a vacuum at 60C for 24 h to give Tri-Br as a white intermediate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | Stage #1: at 0℃; Inert atmosphere Stage #2: With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 2 h; Inert atmosphere |
A solution of benzophenone (1.82g, 10 mmol) and diethyl 4-bromobenzylphosphonate (3.1 g, 10 mmol) in anhydrous THF (40 mL) was stirred under argon atmosphere at 0 ºC. Potassium tert-butoxide (1.1 g, 10 mmol) was added quickly and the mixture was stirred for 2 h at room temperature. The reaction mixture was poured into ethanol and a solid precipitated out. The precipitate was filtered and washed with ethanol (3×10 mL) to afford product 6 as a white powder (2.41g, 72percent). Mp 52−54 ºC; IR (KBr, cm-1): 3032, 1610, 1484; 1H NMR (300 MHz, CDCl3): δ 7.25−7.18 (m, 3H), 7.16–7.06 (m, 5H), 7.05−6.94 (m, 4H), 6.92−6.82 (m, 3H); MS (EI): m/z 335, 337 (M+, M++2, 95, 100percent). |
72% | With potassium <i>tert</i>-butylate In tetrahydrofuran at 0 - 20℃; for 2 h; Inert atmosphere | A solution of benzophenone (1.82 g, 10 mmol) and diethyl 4-bromobenzylphosphonate (3.1 g, 10 mmol) in anhydrous THF (40 mL) was stirred under argon atmosphere at 0°C. Potassium tert-butoxide (1.1 g, 10 mmol) was added quickly and the mixture was stirred for 2 h at room temperature. The reaction mixture was poured into ethanol (10 mL) and a solid precipitated out. The precipitate was filtered and washed with ethanol (310 mL) to afford 1 as a white powder (2.41 g, 72percent). Mp 52-54 °C; IR (KBr, cm-1): 3032, 1610, 1484; 1H NMR (300 MHz, CDCl3): δ 7.25-7.18 (m, 3H), 7.16-7.06 (m, 5H), 7.05-6.94 (m, 4H), 6.92-6.82 (m, 3H); LCMS(EI): m/z 335 (MH+, 100percent). |
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