Structure of 69272-50-0
*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. : | 69272-50-0 |
Formula : | C6H6Br2N2 |
M.W : | 265.93 |
SMILES Code : | NC1=C(Br)C=CC(Br)=C1N |
MDL No. : | MFCD19288763 |
InChI Key : | VPMJBJSLTPBZLR-UHFFFAOYSA-N |
Pubchem ID : | 11821532 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 50.65 |
TPSA ? Topological Polar Surface Area: Calculated from |
52.04 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.62 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.94 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.39 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.33 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.78 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.01 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.15 |
Solubility | 0.186 mg/ml ; 0.0007 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.66 |
Solubility | 0.586 mg/ml ; 0.0022 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.38 |
Solubility | 0.11 mg/ml ; 0.000412 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
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) |
No |
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) |
No |
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 |
-6.54 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
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 |
0.0 |
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 |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.75 |
* 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 |
---|---|---|
~ 100% | In ethanol; water; for 8h; | Into a 500 ml three-necked flask, 3,6-dibromo-1,2-diaminobenzene obtained in (3) described above (FW: 287.90; 24.3 mmole; 7.0 g), 300 ml of ethanol as the solvent and 50 ml of a 40% aqueous solution of glyoxal (about 44 mmole; FW: 58.04; d=1.28) were added, and the resultant mixture was stirred for 8 hours. Recrystallization was conducted 5 times using ethanol as the solvent, and the object compound (5,8-dibromoquinoxaline) was obtained in an approximately quantitative amount. |
69% | With triethylamine; In ethanol; water; at 20℃; | In 300ml three-necked flask was added 1,2-diamino-3,6-dibromobenzene 2.40g (9.02mmol) and ethanol 60ml. Here, after dropping a 39% aqueous glyoxal solution 3g (20.2mmol), and the mixture was stirred overnight at room temperature added a few drops of triethylamine. After that, the precipitated solid was collected by filtration, the desired product was obtained by recrystallized in ethanol. The yield 1.79g, 69% yield. |
40% | In ethanol; at 80℃; for 3h; | After the capacitor is equipped with a 250 mL round bottom flask was placed in 3,6-dibromo-benzene-1,2-diamine (compound 1-i) 1.5 g, ethanol 38 mL and then injected all dissolved. Then, glyoxal (40% aq.) And then injecting a 0.825 g slowly, stirred for 3 hours at 80 . After 3 hours, there is produced a yellow solid was obtained by the filter product 5,8-dibromo-quinoxaline (Compound j-1) through which methanol. (Yield: 40%) |
22% | In ethanol; for 3h;Reflux; | 3,6-dibromobenzene- l ,2-diamine ( lb) (250 mg, 0.94 mmol) in ethanol (6 ml), and 40% aqueous solution of glyoxal (0. 17 ml, 1.2 mmol) were mixed together under stirring. The resulting reaction mixture was heated to reflux for 3 hours and thereafter allowed to stir for 18 hours at room temperature. Filtered the said reaction mixture under vacuum to afford (60 mg, 22%) 5,8-dibromoquinoxaline (21a) as a solid.MS (EI) m/z: 288.9 (M+l). iH NMR (400 MHz, DMSO-d6): 8 9. 13 (s, 2H), 8.18 (s, 2H). |
In ethanol; water; for 3h;Reflux; | A 40% aqueous solution of glyoxal (8.8 M, 6.3 ml_, 55.1 mmol, 1.3 equiv) was added to a suspension of 3,6-dibromo-benzene-1 ,2-diamine (Step 1.6) (1 1.3 g, 42.4 mmol) in EtOH (280 ml_). The reaction mixture was heated to reflux for 3 h and allowed to cool to rt overnight. Vacuum filtration of the reaction mixture afforded 9.7 g of the title compound as a yellow solid: APCI-MS: 286.2 / 288.1 / 290.1 [M-1]"; tR= 4.40 min (System 1 ). | |
0.63 g | With triethylamine; In ethanol; at 20℃; for 12h; | In a 100 mL flask was added 3,6-dibromo-1,2-benzenediamine (1.0 g, 3.76 mmol), 30 mL of absolute ethanol, 4mL of glyoxal solution (40%) and 5 drops of triethylamine. The reaction was stirring at room temperature and light shelter for 12 h. The precipitate obtained was filtered and recrystallized from ethanol to give a yellow solid. Yield: 0.63 g (58%). IR (ATR): 3072; 3052; 1873; 1759; 1676; 1584; 1451; 1373; 1024; 879; 821.1H NMR (400 MHz, CDCl3) d ppm: 9,01 (s, 2H); 7,99 (s, 2H). 13C NMR (400 MHz, CDCl3) d ppm: 146,19; 141,76; 133,89; 124,16. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aminosulfonic acid; In methanol; | Diamine ( lb) (1 g, 3.76 mmol) was dissolved in methanol (20 ml) under stirring. To the resulting solution triethyl orthoformate (0.748 ml, 4.5 mmol) and sulfamic acid ( 18 mg, 0.18 mmol) was added. The resulting reaction mixture was stirred overnight. Solvent was evaporated from the reaction mass to obtain the residue which was rinsed with ether, dried under air to afford (950 mg, 50% yield for 2 steps) 4,7-dibromo- lH-benzo[d]imidazole ( lc) as a yellow solid. MS (EI) m/z: 276.9 (M+l). NMR (400 MHz, DMSO-d6): 5 13.2 (bs, 1H), 8.36 (s, 1H), 7.35 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | In methanol; at 65℃; for 24h; | Preparation Example 1: 3,6-Dibromo-1,2-phenylenediamine (10 mmol, 2.66 g), formic acid (15 mmol, 0.69 g), 50 mL of methanol wasplaced in a 100 mL single-neck round bottom flask, and heated at 65 C for 24 h. The reaction results were followed by TLC, and the solvent was removed under reduced pressure and purified by column chromatography(dichloromethane).Intermediate B was obtained (yield 100%). |
A783414 [25462-61-7]
2,5-Dibromobenzene-1,4-diamine
Similarity: 0.87
A196403 [49764-63-8]
4,5-Dibromobenzene-1,2-diamine
Similarity: 0.86
A558240 [70733-25-4]
3-Bromo-5-methylbenzene-1,2-diamine
Similarity: 0.85
A783414 [25462-61-7]
2,5-Dibromobenzene-1,4-diamine
Similarity: 0.87
A196403 [49764-63-8]
4,5-Dibromobenzene-1,2-diamine
Similarity: 0.86
A558240 [70733-25-4]
3-Bromo-5-methylbenzene-1,2-diamine
Similarity: 0.85
A783414 [25462-61-7]
2,5-Dibromobenzene-1,4-diamine
Similarity: 0.87
A196403 [49764-63-8]
4,5-Dibromobenzene-1,2-diamine
Similarity: 0.86
A558240 [70733-25-4]
3-Bromo-5-methylbenzene-1,2-diamine
Similarity: 0.85