Structure of 243128-44-1
*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. : | 243128-44-1 |
Formula : | C9H7F6N |
M.W : | 243.15 |
SMILES Code : | NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1C |
MDL No. : | MFCD00729099 |
InChI Key : | KWCSYADBUUUTPF-UHFFFAOYSA-N |
Pubchem ID : | 2736159 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 45.82 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.02 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.01 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.37 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
5.93 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.87 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.68 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.77 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.62 |
Solubility | 0.0589 mg/ml ; 0.000242 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.59 |
Solubility | 0.0618 mg/ml ; 0.000254 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.21 |
Solubility | 0.0152 mg/ml ; 0.0000624 mol/l |
Class? Solubility class: Log S scale |
Moderately 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 |
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) |
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 |
-5.39 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 |
1.0 |
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 |
1.0 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) |
1.63 |
* 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 |
---|---|---|
28% | With pyridine; at 20 - 30℃; for 48.0h; | Example 9 Compound 9: 4-Tert-butyl-2,6-dimethyl-N-[2-methyl-3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide 4-Tert-butyl-2,6-dimethyl-benzenesulfonyl chloride (0.100 g, 0.383 mmol) was added to a solution of 2-methyl-3,5-bis(trifluoromethyl)aniline (0.094 g, 0.387 mmol) in dry pyridine (1 mL). The reaction was capped and stirred at room temperature for 1 day then stirred at 30 C. for 1 day. The reaction was then concentrated under vacuum. To this was added diethyl ether (60 mL) and the mixture was washed with 0.1 N HCl (3*20 mL) followed by 0.1 N NaOH (2*20 mL) then saturated NaCl (2*20 mL). After drying the organic layer over MgSO4, the solution was filtered and concentrated under vacuum. The crude compound was triturated with hexanes (3*10 mL) to afford the title compound (0.051 g, 28% yield). LCMS (M+Na) 490. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With pyridine; at 20 - 30℃; for 48.0h; | Example 7 Compound 7: 2,6-Diethyl-N-[2-methyl-3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide 2,6-Diethylbenzenesulfonyl chloride (0.100 g, 0.430 mmol) was added to a solution of 2-methyl-3,5-bis(trifluoromethyl)aniline (0.106 g, 0.434 mmol) in dry pyridine (1 mL). The reaction was capped and stirred at room temperature for 1 day then stirred at 30 C. for 1 day. The reaction was then concentrated under vacuum. To this was added diethyl ether (60 mL) and the mixture was washed with 0.1 N HCl (3*20 mL) followed by 0.1 N NaOH (2*20 mL) then saturated NaCl (2*20 mL). After drying the organic layer over MgSO4, the solution was filtered and concentrated under vacuum. The crude compound was purified by silica gel chromatography using hexanes/ethyl acetate (4:1) to afford the title compound (0.080 g, 42% yield). LCMS (M+Na) 461. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With pyridine; at 20 - 30℃; for 48.0h; | N-[2-Methyl-3,5-bis(trifluoromethyl)phenyl]-2,4,6-triisopropyl-benzenesulfonamide Method B. 2,4,6-Triisopropyl-benzenesulfonyl chloride (2.49 g, 8.23 mmol) was added to a solution of 2-methyl-3,5-bis(trifluoromethyl)aniline (2.00 g, 8.23 mmol) and dry pyridine (3 mL) in a 20 mL scintillation vial. The reaction was capped and stirred at room temperature for 1 day then stirred at 30 C. for 1 day. The reaction was then concentrated under vacuum. To this was added diethyl ether (125 mL) and the mixture was washed with 0.1 N HCl (3*30 mL) followed by 0.1 N NaOH (2*30 mL) then saturated NaCl (2*30 mL). After drying the organic layer over MgSO4, the solution was filtered and concentrated under vacuum. The crude compound was triturated with hexanes (3*10 mL) then dried under vacuum to afford the title compound (1.68 g. 40% yield). ES-MS negative Q1 (m/z) 508.5. LCMS (M+Na) 532. 1H NMR (CDCl3) 7.67 (s, 1H), 7.19 (s, 2H), 7.18 (s, 1H), 6.50 (s, 1H), 3.98 (m, 2H), 2.91 (m, 1H), 2.42 (s, 3H), 1.25 (d, 6H), 1.18 (d, 12H). |
A170198 [328-93-8]
2,5-Bis(trifluoromethyl)aniline
Similarity: 0.98
A176187 [106877-29-6]
5-Methyl-2-(trifluoromethyl)aniline
Similarity: 0.98
A201436 [54396-44-0]
2-Methyl-3-(trifluoromethyl)aniline
Similarity: 0.98
A122830 [360-60-1]
3-(Trifluoromethyl)benzene-1,2-diamine
Similarity: 0.93
A178122 [88301-98-8]
2-Methyl-6-(trifluoromethyl)aniline
Similarity: 0.93
A170198 [328-93-8]
2,5-Bis(trifluoromethyl)aniline
Similarity: 0.98
A176187 [106877-29-6]
5-Methyl-2-(trifluoromethyl)aniline
Similarity: 0.98
A201436 [54396-44-0]
2-Methyl-3-(trifluoromethyl)aniline
Similarity: 0.98
A122830 [360-60-1]
3-(Trifluoromethyl)benzene-1,2-diamine
Similarity: 0.93
A178122 [88301-98-8]
2-Methyl-6-(trifluoromethyl)aniline
Similarity: 0.93
A170198 [328-93-8]
2,5-Bis(trifluoromethyl)aniline
Similarity: 0.98
A176187 [106877-29-6]
5-Methyl-2-(trifluoromethyl)aniline
Similarity: 0.98
A201436 [54396-44-0]
2-Methyl-3-(trifluoromethyl)aniline
Similarity: 0.98
A122830 [360-60-1]
3-(Trifluoromethyl)benzene-1,2-diamine
Similarity: 0.93
A178122 [88301-98-8]
2-Methyl-6-(trifluoromethyl)aniline
Similarity: 0.93
A170198 [328-93-8]
2,5-Bis(trifluoromethyl)aniline
Similarity: 0.98
A176187 [106877-29-6]
5-Methyl-2-(trifluoromethyl)aniline
Similarity: 0.98
A201436 [54396-44-0]
2-Methyl-3-(trifluoromethyl)aniline
Similarity: 0.98
A122830 [360-60-1]
3-(Trifluoromethyl)benzene-1,2-diamine
Similarity: 0.93
A178122 [88301-98-8]
2-Methyl-6-(trifluoromethyl)aniline
Similarity: 0.93