Structure of 367-67-9
*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. : | 367-67-9 |
Formula : | C7H3BrF3NO2 |
M.W : | 270.00 |
SMILES Code : | FC(F)(F)C1=CC([N+]([O-])=O)=CC=C1Br |
MDL No. : | MFCD00014707 |
Boiling Point : | No data available |
InChI Key : | SXEQQBBOAMHOID-UHFFFAOYSA-N |
Pubchem ID : | 136198 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302+H312+H332-H315-H319 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 47.97 |
TPSA ? Topological Polar Surface Area: Calculated from |
45.82 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.73 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.26 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.53 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.68 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.43 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.73 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.75 |
Solubility | 0.0477 mg/ml ; 0.000177 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.9 |
Solubility | 0.0343 mg/ml ; 0.000127 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.52 |
Solubility | 0.0821 mg/ml ; 0.000304 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) |
Yes |
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 |
-5.63 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 |
2.0 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) |
1.89 |
* 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 |
---|---|---|
91.3% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; benzene; for 12h;Heating / reflux; | First, 100 ml of ethanol containing 6.57 g of <strong>[143651-26-7]4-(trans-4-pentylcyclohexyl)phenylboronic acid</strong> dissolved therein, 100 ml of benzene containing 10.0 g of 2-trifluoromethyl-4-nitrobromobenzene dissolved therein, 37 ml of a sodium carbonate aqueous solution with a concentration of 2 mol/l, and 1.07 g of tetrakis(triphenylphosphine)palladium(0) were put in an argon-replaced 300 ml flask, and stirred under reflux for 12 hours. After the reaction, water and ether were added to the reaction solution for extraction. The resultant ether layer was washed with a saturated brine and dried with sodium sulfate. The solvent was then distilled off. The residue was purified by silica gel column chromatography (eluent:hexane/toluene=4/1), to obtain 14.2 g (Y: 91.3%) of 4'-(trans-4-pentylcyclohexyl)-2-trifluoromethyl-4-nitrobiphenyl. The purity of the resultant compound was 100.0% as measured by GC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 160℃; for 18h;Inert atmosphere; | 2-Bromo-5-nitrobenzo trifluoride (20 g, 0.111 mol) and CuCN (12 g, 0.134 mol) were dissolved in a 250 ml 3-neck reaction flask containing DMF (90 ml), respectively. Then, the solution was refluxed at 160 C. for 18 hours at nitrogen atmosphere to synthesize 2-cyano-5-nitrobenzotrifluoride (A). Then, the reactant was cooled to room temperature and homogeneously mixed with a pre-made workup solution (FeCl3 50 g, conc. HCl 30 ml, DI water 500 ml). The mixture was extracted with ethyl acetate and subjected to fractional washing with 10% (v/v) aqueous HCl solution followed by evaporating the ethyl acetated by using a rotary evaporator. Finally, dark brown liquid was obtained, and the solvent remained in the brown liquid was evaporated and removed in a 80 C. vacuum oven to obtain 2-cyano-5-nitrobenzotrifluoride. |
A125988 [875238-74-7]
2-Bromo-4-nitro-1-(trifluoromethyl)benzene
Similarity: 1.00
A259904 [683241-86-3]
4-Bromo-2-nitro-5-(trifluoromethyl)aniline
Similarity: 0.96
A163067 [630125-49-4]
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Similarity: 0.94
A456578 [132839-58-8]
2-Bromo-1-nitro-4-(trifluoromethyl)benzene
Similarity: 0.90
A607342 [344-38-7]
5-Bromo-2-nitrobenzotrifluoride
Similarity: 0.89
A125988 [875238-74-7]
2-Bromo-4-nitro-1-(trifluoromethyl)benzene
Similarity: 1.00
A259904 [683241-86-3]
4-Bromo-2-nitro-5-(trifluoromethyl)aniline
Similarity: 0.96
A163067 [630125-49-4]
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Similarity: 0.94
A456578 [132839-58-8]
2-Bromo-1-nitro-4-(trifluoromethyl)benzene
Similarity: 0.90
A607342 [344-38-7]
5-Bromo-2-nitrobenzotrifluoride
Similarity: 0.89
A125988 [875238-74-7]
2-Bromo-4-nitro-1-(trifluoromethyl)benzene
Similarity: 1.00
A259904 [683241-86-3]
4-Bromo-2-nitro-5-(trifluoromethyl)aniline
Similarity: 0.96
A163067 [630125-49-4]
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Similarity: 0.94
A456578 [132839-58-8]
2-Bromo-1-nitro-4-(trifluoromethyl)benzene
Similarity: 0.90
A607342 [344-38-7]
5-Bromo-2-nitrobenzotrifluoride
Similarity: 0.89
A125988 [875238-74-7]
2-Bromo-4-nitro-1-(trifluoromethyl)benzene
Similarity: 1.00
A259904 [683241-86-3]
4-Bromo-2-nitro-5-(trifluoromethyl)aniline
Similarity: 0.96
A163067 [630125-49-4]
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Similarity: 0.94
A456578 [132839-58-8]
2-Bromo-1-nitro-4-(trifluoromethyl)benzene
Similarity: 0.90
A607342 [344-38-7]
5-Bromo-2-nitrobenzotrifluoride
Similarity: 0.89
A125988 [875238-74-7]
2-Bromo-4-nitro-1-(trifluoromethyl)benzene
Similarity: 1.00
A259904 [683241-86-3]
4-Bromo-2-nitro-5-(trifluoromethyl)aniline
Similarity: 0.96
A163067 [630125-49-4]
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Similarity: 0.94
A456578 [132839-58-8]
2-Bromo-1-nitro-4-(trifluoromethyl)benzene
Similarity: 0.90
A607342 [344-38-7]
5-Bromo-2-nitrobenzotrifluoride
Similarity: 0.89