Structure of 79630-23-2
*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. : | 79630-23-2 |
Formula : | C7H3BrFN |
M.W : | 200.01 |
SMILES Code : | C1=C(C#N)C=C(C(=C1)F)Br |
MDL No. : | MFCD00055432 |
InChI Key : | JKCYKISVUIVZCS-UHFFFAOYSA-N |
Pubchem ID : | 123579 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302+H312+H332-H315-H319-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 38.81 |
TPSA ? Topological Polar Surface Area: Calculated from |
23.79 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.9 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.43 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.88 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.63 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.9 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.55 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.05 |
Solubility | 0.176 mg/ml ; 0.000881 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.57 |
Solubility | 0.535 mg/ml ; 0.00268 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.62 |
Solubility | 0.0481 mg/ml ; 0.00024 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) |
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) |
No |
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 |
-5.79 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 |
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) |
1.91 |
* 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 |
---|---|---|
47.2% | With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 140.0℃; for 2h;Microwave irradiation; | To a solution of 3-bromo-4-fluorobenzonit le (1 g, 5.00 mmol) and 1 -(5-chloro-2- methoxyphenyl)ethanamine (800 mg, 4.31 mmol) in NMP (10 mL) was added potassium carbonate (1 .382 g, 10.00 mmol) and the resulting mixture was stirred under microwave irradiation at 140 C for 2 h. Following completion of the reaction, the reaction mixture was allowed to cool to rt and water (50 mL) was added. The resulting aqueous mixture was extracted with ethyl acetate (3 x 50 mL). The combined organic layers were then washed with saturated aqueous NaHC03, water, and brine. The washed organic layer was then dried over MgS04, filtered, and concentrated to dryness. The residue obtained was purified by flash chromatography on silica gel (PE/EtOAc = 5/1 ) to provide the desired product 3-bromo-4-((1 - (5-chloro-2-methoxyphenyl)ethyl)amino)benzonitrile (1 g, 2.358 mmol, 47.2% yield) as a yellow solid, m/z: [M + H]+ Calcd for Ci6Hi5BrCIN20 365.0; Found 365. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With potassium carbonate; In dimethyl sulfoxide; at 110℃; for 8h;Inert atmosphere; | Under an argon atmosphere, to a 200 ml, three-neck flask, 5.00 g of 3-bromo-4-fluorobenzonitrile, 8.31 g of 3,9?-bicarbazole and 6.91 g of K2CO3 were added and dissolved in 50 ml of anhydrous DMSO, followed by stirring at about 110 C. for about 8 hours. After cooling in the air, 300 ml of water was added to the reaction solution, followed by stirring. The precipitate thus obtained was recovered by filtering with suction and dissolved in 150 ml of CH2Cl2. The resultant solution was dried with MgSO4, and solvents were removed by distillation under a reduced pressure. The crude product thus obtained was separated by recrystallization, and 7.56 g (yield 59%) of Intermediate F was obtained. The molecular weight of Intermediate F measured by FAB-MS was 512. |
A276004 [1427438-75-2]
4-Bromo-2-fluoro-6-methylbenzonitrile
Similarity: 0.88
A276004 [1427438-75-2]
4-Bromo-2-fluoro-6-methylbenzonitrile
Similarity: 0.88
A276004 [1427438-75-2]
4-Bromo-2-fluoro-6-methylbenzonitrile
Similarity: 0.88
A276004 [1427438-75-2]
4-Bromo-2-fluoro-6-methylbenzonitrile
Similarity: 0.88