Structure of 1099597-32-6
*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. : | 1099597-32-6 |
Formula : | C7H3BrClF3 |
M.W : | 259.45 |
SMILES Code : | FC(F)(F)C1=C(Br)C=C(Cl)C=C1 |
MDL No. : | MFCD09839109 |
InChI Key : | ZIPJFBGICWZITF-UHFFFAOYSA-N |
Pubchem ID : | 20269857 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 44.15 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.39 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.13 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
5.27 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.66 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.17 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
4.12 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.35 |
Solubility | 0.0115 mg/ml ; 0.0000442 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.84 |
Solubility | 0.0378 mg/ml ; 0.000146 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.75 |
Solubility | 0.00456 mg/ml ; 0.0000176 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 |
No |
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) |
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 |
-4.95 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) |
1.58 |
* 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% | Example 5 3-((5-chloro-2-(trifluoromethyl)phenyl)ethvnyl)-5-(l-(piperidin-4-yl)-lH-pyrazol-4- yl)-lH-pyrrolor2,3-b1pyridine Step 1) 2-bromo-4-chloro-l-(trifluoromethyl)benzene To a stirred solution of 40percent HBr (2.20 mL, 15.34 mmol) in 0 (2 mL) was added 2-amino-4- chlorobenzotrifluoride (0.50 g, 2.56 mmol) at 0 °C. Then a solution of sodium nitrite (0.21 g, 3.07 mmol) in H20 (2 mL) was added dropwise at 0 °C. The mixture was stirred at 0 °C for a further 0.5 hours, a solution of cuprous bromide (0.63 g, 4.35 mmol) in 40percent HBr (2.20 mL, 15.34 mmol) and H20 (3 mL) was added. The mixture was stirred at 75 °C for 3 hours, then cooled to rt, and extracted with EtOAc (40 mL x 4). The combined organic phases were washed with brine (80 mL x 2), dried over anhydrous Na2S04 and concentrated in vacuo to give the title compound as a yellow liquid (0.76 g, 100percent). GC -MS: 257.9. | |
100% | 40percent HBr (2.20 mL, 15.34 mmol) was dissolved in H2O (2 mL), then at 0 ° C,2-Amino-4-chlorobenzotrifluoride (0.50 g, 2.56 mmol) was added to the reaction mixture, followed by 0 ° C,An aqueous solution of sodium nitrite (sodium nitrite (0.21 g, 3.07 mmol) dissolved in 2 mL of water) was added dropwise to the reaction mixture.After the reaction solution was stirred at 0 ° C for half an hour, additional cuprous bromide (0.63 g, 4.35 mmol) of 40percent HBr (2.20 mL, 15.34 mmol) andA mixed solution of H2O (3 mL).The reaction solution was stirred at 75 ° C for 3 hours, and then cooled to room temperature.It was then extracted with ethyl acetate (40 mL x 4).The combined organic phases were washed with brine (80 mL x 2).Dry with anhydrous Na2SO4,The title compound was obtained as a yellow liquid after concentration under reduced pressure.(0.76g, 100percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium dihydrogenphosphate; chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl?)]palladium(II); In tetrahydrofuran; water; at 60℃;Inert atmosphere; Sonication; | General procedure: [0550] In a flask which had been dried by heating andflushed with argon, 1.0 eq. of the appropriate boronic acids,1.0 eq. of the aryl bromide or aryl iodide and 0.05 eq. ofXPhos precatalyst [(2'-aminobiphenyl-2-yl)( chloro )palladium/dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphane(1:1)], J. Am. Chern. Soc. 2010, 132, 14073-14075]were initially charged. The flask was then evacuated threetimes and in each case vented with argon. THF (about 12ml/mmol) which had been degassed in an ultrasonic bath and3.0 eq. of aqueous potassium phosphate solution (0.5 molar)were added, and the reaction mixture was stirred at 60 C.Water and ethyl acetate were then added to the reaction mixture.After phase separation, the aqueous phase was extractedonce with ethyl acetate. The combined organic phases weredried (sodium sulphate), filtered and concentrated underreduced pressure. The crude product was then purified eitherby flash chromatography (silica gel 60, mobile phase: cyclohexane/ethyl acetate mixtures or dichloromethane/methanolmixtures) or by preparative HPLC (Reprosil CIS, water/acetonitrilegradient or water/methanol gradient). | |
193 mg | With potassium phosphate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In tetrahydrofuran; water; at 60℃;Inert atmosphere; Sonication; | General procedure: General Method 2B: Suzuki coupling In a flask whichhad been dried by heating and flushed with argon, 1.0 eq. of the appropriateboronic acids, 1.0 eq. of the aryl bromide or aryl iodide and 0.05 eq. of XPhosprecatalyst[(2'-aminobipheny1-2-y1)(chloro)palladium/dicyclohexyl(2',4',61-triisopropylbipheny1-2-yl)phosphane(1:1)], J. Am. Chem. Soc. 2010, 132, 14073-14075] were initially charged. Theflask was then evacuated three times and in each case vented with argon. THF(about 12 ml/mmol) which had been degassed in an ultrasonic bath and 3.0 eq. ofaqueous potassium phosphate solution (0.5 molar) were added, and the reactionmixture was stirred at 60 C. Water and ethyl acetate were then I uiu fore=countries added to the reaction mixture. After phase separation, the aqueousphase was extracted once with ethyl acetate. The combined organic phases weredried (sodium sulphate), filtered and concentrated = under reduced pressure.The crude product was then purified either by flash chromatography (silica gel60, mobile phase: cyclohexane/ethyl acetate mixtures ordichloromethane/methanol mixtures) or by preparative HPLC (Reprosil C18,water/acetonitrile gradient or water/methanol gradient).443 mg (2.20 mmol) of5-chloro-2-methoxypyridin-4-ylboronic acid and 571 mg (2.20 mmol) of2-bromo-4-chloro-1-(trifluoromethyl)benzene in the presence of XPhosprecatalyst were reacted according to General Method 2B.Yield: 193 mg (purity 93%, 25% of theory) |
A126788 [344-65-0]
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
Similarity: 0.96
A109299 [384-16-7]
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
Similarity: 0.94
A401542 [928783-85-1]
1-Bromo-3-chloro-5-(trifluoromethyl)benzene
Similarity: 0.94
A108685 [402-04-0]
1-Bromo-2-chloro-4-trifluoromethylbenzene
Similarity: 0.91
A533989 [467435-07-0]
4-Bromo-2-chlorobenzotrifluoride
Similarity: 0.89
A126788 [344-65-0]
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
Similarity: 0.96
A109299 [384-16-7]
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
Similarity: 0.94
A401542 [928783-85-1]
1-Bromo-3-chloro-5-(trifluoromethyl)benzene
Similarity: 0.94
A108685 [402-04-0]
1-Bromo-2-chloro-4-trifluoromethylbenzene
Similarity: 0.91
A533989 [467435-07-0]
4-Bromo-2-chlorobenzotrifluoride
Similarity: 0.89
A126788 [344-65-0]
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
Similarity: 0.96
A109299 [384-16-7]
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
Similarity: 0.94
A401542 [928783-85-1]
1-Bromo-3-chloro-5-(trifluoromethyl)benzene
Similarity: 0.94
A108685 [402-04-0]
1-Bromo-2-chloro-4-trifluoromethylbenzene
Similarity: 0.91
A533989 [467435-07-0]
4-Bromo-2-chlorobenzotrifluoride
Similarity: 0.89
A126788 [344-65-0]
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
Similarity: 0.96
A109299 [384-16-7]
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
Similarity: 0.94
A401542 [928783-85-1]
1-Bromo-3-chloro-5-(trifluoromethyl)benzene
Similarity: 0.94
A108685 [402-04-0]
1-Bromo-2-chloro-4-trifluoromethylbenzene
Similarity: 0.91
A533989 [467435-07-0]
4-Bromo-2-chlorobenzotrifluoride
Similarity: 0.89
A126788 [344-65-0]
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
Similarity: 0.96
A109299 [384-16-7]
2-Bromo-1-chloro-3-(trifluoromethyl)benzene
Similarity: 0.94
A401542 [928783-85-1]
1-Bromo-3-chloro-5-(trifluoromethyl)benzene
Similarity: 0.94
A108685 [402-04-0]
1-Bromo-2-chloro-4-trifluoromethylbenzene
Similarity: 0.91
A533989 [467435-07-0]
4-Bromo-2-chlorobenzotrifluoride
Similarity: 0.89