Structure of 1074-24-4
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 1074-24-4 |
Formula : | C8H8Br2 |
M.W : | 263.96 |
SMILES Code : | CC1=CC(Br)=C(C)C=C1Br |
MDL No. : | MFCD00000091 |
InChI Key : | QENIALCDPFDFHX-UHFFFAOYSA-N |
Pubchem ID : | 66175 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P280-P305+P351+P338 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.25 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 51.77 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.76 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.03 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.83 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.39 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.1 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.82 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.46 |
Solubility | 0.00916 mg/ml ; 0.0000347 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.73 |
Solubility | 0.0488 mg/ml ; 0.000185 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.88 |
Solubility | 0.0035 mg/ml ; 0.0000132 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
Yes |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
Yes |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.05 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
1.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.49 |
* 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 |
---|---|---|
82% | Weigh 5g of raw materials (19mmol) and 0.17g, 0.95mmol of hexamethylphosphoric triamide (HMPA), put them into a 500mL three-necked flask with a built-in thermometer, and after 3 times of vacuum ventilation,Place it in a dry ice ethanol bath, control the temperature at -78C, add 2.1 equiv tert-butyl lithium (39.9 mmol, 30.69 mL, 1.3 M/L) dropwise, and the addition is completed in 1 hour. Slowly rise to room temperature, and continue stirring at room temperature for 20 min. Then the reaction system was reset in a dry ice ethanol bath, kept at -78C, and 13.89g of DMF was slowly added dropwise to the system. After the addition was completed, the dry ice ethanol bath was removed, and the mixture was stirred at room temperature for 50 minutes. Under ice bath, 40mL saturated aqueous ammonium chloride solution was added dropwise to the reaction system and quenched; ethyl acetate was extracted twice, the organic phase was washed twice with saturated brine, the organic phase was dried, concentrated under reduced pressure, evaporated to dryness, and the crude product was subjected to Purified by column chromatography, 2.54 g of white solid was obtained with a yield of 82%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | at 150℃; for 24h; | The magneton, of the reflux condenser and a thermometer 50 ml round-bottom flask three port respectively added in 1,4-dibromo -2,5-dimethyl (1mmol) and double-carbohydrazide (4mmol), are started to stir the 150oC, reaction 24 hours. After the reaction, the reaction liquid to room temperature, will be precipitated by adding 100 ml hot methanol, after stirring to dissolve, filtered, filtrate slowly volatilized to obtain white solid, yield 85percent |
85% | at 150℃; for 24h; | The molar ratio of 1,4-dibromo-2,5-dimethylbenzene: bisformylhydrazide was 1: 4A 50 mL three-neck round bottom flask equipped with a magnetron, a reflux condenser and a thermometer was charged with 1,4-dibromo-2,5-diMethylbenzene (1 mmol) and bisformylhydrazide (4 mmol) were added and the mixture was stirred at 150 ° C for 24 hours. After completion of the reaction,The solution was cooled to room temperature and the resulting precipitate was added to 100 mL of hot methanol. After stirring, the solution was filtered and the filtrate was slowly evaporated to obtain whiteColor solid, yield 85percent. |
85% | at 150℃; for 24h; | The molar ratio of 1,4-dibromo-2,5-dimethylbenzene: bisformylhydrazide was 1: 4A 50 mL three-necked round bottom flask equipped with a magnetic stirrer, a reflux condenser and a thermometer was charged with 1,4-dibromo-2,5-diMethylbenzene (1 mmol) and bisformylhydrazide (4 mmol) were added and the mixture was stirred at 150 ° C for 24 hours. After completion of the reaction,The solution was cooled to room temperature and the resulting precipitate was added to 100 mL of hot methanol. After stirring, the solution was filtered and the filtrate was slowly evaporated to obtain whiteColor solid, yield 85percent. Analysis for C12N6H1QBr2: Theory: C, 36.21; H, 2.53; N, 21.11. Found: C,The molar ratio of 1,4-dibromo-2,5-dimethylbenzene: bisformylhydrazine is 1: 4, the reaction temperature is 150 ° C, the reaction time is 24 hours, the reaction time is 24 hours, hour. Dibromo-2,5-dimethylbenzene and bisformylhydrazine were prepared under heating using a "one-pot" process4-yl) methyl) -2,5-dibromomethyl) -new-1,2,4-triazole (1). |
85% | at 150℃; for 24h; | Equipped with a magnetic,Reflux condenserAnd a thermometer 50 mL three-necked round bottom flask were added1,4-dibromo-2,5-dimethylbenzene (1 mmol) and formyl hydrazine bis (4 mmol),Start stirring at 150 oC,Reaction for 24 hours.After the reaction,The reaction solution was cooled to room temperature,The resulting precipitate was added to 100 mL of hot methanol,After stirring to dissolve,filter,Slow evaporation of the filtrate gave a white solid,Yield 85percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; toluene; at 90℃; for 12h;Inert atmosphere; | Synthesis of 2-(4-bromo-2,5-dimethylphenyl)triphenylene A mixture of 52.8 g (200 mmol) of 1,4-dibromo-2,5-dimethyl benzene, 70.9 g (200 mmol) of <strong>[890042-13-4]4,4,5,5-tetramethyl-2-(triphenylen-2-yl)-1,3,2-dioxaborolane</strong>, 2.3 g (2 mmol) of tetrakis(triphenylphosphine)palladium, 400 ml of 2M Na2CO3, 400 ml of EtOH and 800 ml toluene was degassed and placed under nitrogen, and then heated at 90 C. for 12 hours. After the reaction finish, the mixture was allowed to cool to room temperature. The organic layer was extracted with ethyl acetate and water, dried with anhydrous magnesium sulfate, the solvent was removed and the residue was purified by column chromatography on silica gel (hexane-dichloromethane) to give product 60.1 g (146 mmol, 73%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87.4% | In N,N-dimethyl-formamide; at 155℃; for 48h; | 2,5-dibromo-p-xylene (30 mmol) and CuCN (8.1 g, 90 mmol) were refluxed in 100 mL of DMF at 155 C for 48 h.After cooling, the mixture is poured into 500 mL of w(NH3·H2O)=15% ammonia water.The precipitate was collected by filtration and washed with 500 mL of w(NH 3 ·H 2 O)=15% aqueous ammonia and 500 mL of water, respectively.The solid was dried in a vacuum oven and dissolved in 100 mL of chloroform.Then it is eluted with a short silica gel column with chloroform.The solvent is removed to obtain solid crude product.Recrystallize with 300mL ethanol,White needle crystals were obtained with a yield of 87.4% (4.09 g), |
A183233 [100189-84-2]
2,5-Dibromo-1,3-dimethylbenzene
Similarity: 1.00
A157356 [1646-54-4]
1,4-Dibromo-2,3,5,6-tetramethylbenzene
Similarity: 0.97
A175374 [5153-40-2]
1-Bromo-2,3,4,5,6-pentamethylbenzene
Similarity: 0.97
A183233 [100189-84-2]
2,5-Dibromo-1,3-dimethylbenzene
Similarity: 1.00
A157356 [1646-54-4]
1,4-Dibromo-2,3,5,6-tetramethylbenzene
Similarity: 0.97
A175374 [5153-40-2]
1-Bromo-2,3,4,5,6-pentamethylbenzene
Similarity: 0.97