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CAS No. : | 852138-89-7 | MDL No. : | MFCD14582983 |
Formula : | C12H6Br2I2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JPXBIAWPJOGFCF-UHFFFAOYSA-N |
M.W : | 563.79 | Pubchem ID : | 57892321 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 92.71 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.32 cm/s |
Log Po/w (iLOGP) : | 3.62 |
Log Po/w (XLOGP3) : | 6.23 |
Log Po/w (WLOGP) : | 6.09 |
Log Po/w (MLOGP) : | 6.7 |
Log Po/w (SILICOS-IT) : | 6.75 |
Consensus Log Po/w : | 5.88 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -7.75 |
Solubility : | 0.00001 mg/ml ; 0.0000000178 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.02 |
Solubility : | 0.000543 mg/ml ; 0.000000964 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.26 |
Solubility : | 0.00000308 mg/ml ; 0.0000000055 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.29 |
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 |
---|---|---|
29% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5 h; Stage #2: With potassium iodide In water at 20 - 60℃; for 4 h; |
A 17percent (w/w) HCl aqueous solution (85mL) at 0°C was added to the compound containing (Β-3) (8 ·5g, 25mmol) of Round-bottomed flask, and to this was added NaNO2 (NaNO2 solution [NaNO24.3g (62mmol) + water (15mL)] was added . The mixture was stirred for 30 minutes, and this was added an aqueous solution of KI [KI 41.5g (250_mmol) + water (15mL) ]. the mixture was stirred at room temperature for 1 hour, at 60 ° C and stirred for 3 hours. K0H with a saturated solution and extracted with ethyl acetate and washed with saturated Na2SO3 (V Dr Di, the residue was purified by column chromatography to give compound B-4 (4g, 29percent). |
29% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5 h; Stage #2: With potassium iodide In water at 20 - 60℃; for 4 h; |
At a temperature of about 0° C., 85 mL of a 17percent (w/w) HCl aqueous solution and a NaNO2 aqueous solution including 4.3 g (62 mmol) of NaNO2 and 15 mL of water were added to a round-bottom flask containing 8.5 g (25 mmol) of Intermediate 4-2. The resulting mixture was stirred for about 30 minutes, and a KI aqueous solution including 41.5 g (250 mmol) of KI and 15 mL of water was added thereto, followed by stirring for about 1 hour at room temperature and then stirring at a temperature of about 60° C. for about 3 hours. A saturated KOH solvent was used to neutralize the resulting mixture. An organic layer was extracted therefrom using ethyl acetate, washed with saturated Na2SO3, and purified through silica gel chromatography, thereby producing 4 g (yield: 29percent) of Intermediate 4-3. |
29% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5 h; Stage #2: With potassium iodide In water at 60℃; for 4 h; |
To a round bottom flask containing 8.5 g (25 mmol) of the compound B-3 at 0 °C was added 85 mL of 17percent (w/w) aqueous HCl solution and an aqueous solution of NaNO2 [4.3 g (62 mmol) of NaNO2 + 15 mL of water] was added. Stirred for 30 minutes and KI aqueous solution [KI 41.5 g (250 mmol) + water 15 mL] was added. Stirred at room temperature for 1 hour and stirred at 60 °C for 3 hours. The reaction mixture was neutralized with saturated KOH solvent, extracted with ethyl acetate, washed with saturated Na2SO3 and then purified by silica column to obtain 4 g (29percent) of compound B-4. |
27% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 5℃; for 1 h; Stage #2: With potassium iodide In water at 60℃; for 6 h; |
Step ^ - Preparation of Compound Int-43bTo a stirred suspension of 2,2'-diamino-4,4'-dibromobiphenyl Int-43a (11.2 g, 33 mmol) (prepared from J. Am. Chem. Soc. 2005, 127, 7662) in cone. HC1 (50 mL)/water (50 mL) at 0 °C was added a 50percent soln of NaN02 in water (30 mL, 73 mmol) over 30 minutes while maintaining the temperature <5 °C. The mixture was allowed to stir for an additional 30 minutes whereupon a soln of KI (54 g, 0.33 mol) in water (120 mL) was added dropwise over 1 h. The resulting mixture was heated to 60 °C and was allowed to stir for 5h. The mixture was cooled to room temperature and was filtered. The resultant solid was washed with EtOAc (~ 500 mL) and the resultant filtrate was washed with brine (2 x 50 mL), dried (Na2S04), filtered, and concentrated in vacuo. The crude product was purified using flash chromatography using 100percent hexanes to provide 5.1 g (27percent) of compound Int-43b as a colorless oil. |
25% | With toluene-4-sulfonic acid; potassium iodide; sodium nitrite In water; acetonitrile at 20℃; Inert atmosphere | (3) The compound 3 (7.16 g, 20 mmol) and p-toluenesulfonic acid (17.18 g, 90.4 mmol) were dissolved in 200 mL of acetonitrile, stirred at 0 ° C for half an hour, and sodium nitrite (4.14, 1) and potassium iodide (12.45 g, 75 mmol) were dissolved in 40 mL of water and added dropwise to the reaction flask with a constant pressure dropping funnel, which was then allowed to warm to room temperature and allowed to react overnight. After completion of the reaction, the saturated sodium thiosulfate solution was added to the reaction solution and the resulting iodine was extracted and extracted with methylene chloride. The organic phase was collected and dried over anhydrous sodium sulfate. The product was purified by silica gel chromatography using petroleum ether as eluent The residue was purified by column chromatography and dried in vacuo to give a white solid 4 in a yield of 25percent |