Structure of 658-89-9
*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. : | 658-89-9 |
Formula : | C7H7F3N2O |
M.W : | 192.14 |
SMILES Code : | NC1=CC=C(OC(F)(F)F)C=C1N |
MDL No. : | MFCD03094278 |
Boiling Point : | No data available |
InChI Key : | PIOKGAUSPFWRMD-UHFFFAOYSA-N |
Pubchem ID : | 2773959 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H317-H319 |
Precautionary Statements: | P280-P305+P351+P338 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 41.93 |
TPSA ? Topological Polar Surface Area: Calculated from |
61.27 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.2 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.83 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.03 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.03 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.98 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.61 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.39 |
Solubility | 0.776 mg/ml ; 0.00404 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.74 |
Solubility | 0.352 mg/ml ; 0.00183 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.31 |
Solubility | 0.943 mg/ml ; 0.00491 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) |
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 |
-6.17 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 |
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) |
1.62 |
* 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 |
---|---|---|
98% | A solution of <strong>[2267-23-4]2-nitro-4-trifluoromethoxy-phenylamine</strong> 1 (25.0 g, 0.112 mol) in EtOH (200 ml) was added to solution of stannous chloride dihydrate (82.0 g, 0.363 mol) in cone HCl (330 ml) . The resulting suspension was stirred for 0.5 h at 70-80C, cooled at 0-5C, and basified to pH=ll-12 by 40% NaOH solution, and the product extracted with ether (2x200 ml) . The organic solution was washed with water, dried over Na2Stheta4 and evaporated to dryness under reduced pressure to give the title compound as a brown oil (21.1 g, 98%). | |
92% | With hydrogen;palladium; In ethanol; for 48h; | EXAMPLE 61; 1 -(7H-Pyrro lor2,3-dlpyrimidin-4-yl)-4-(5-(trifluoromethoxy)-lH-benzordlimidazo 1-2- vDpiperidin-4-amine6 IA. 4-(trifluoromethoxy)benzene- 1 ,2-diamine 2-Nitro-4-(trifluoromethoxy)aniline (2.000 g, 9.00 mmol) and palladium (0.096 g, 0.90 mmol) were dissolved in ethanol (25 mL) and stirred under a balloon of hydrogen for 48 hours. The reaction was filtered and evaporated to dryness to afford 4-(trifluoromethoxy)- benzene-l,2-diamine (1.392 g, 7.24 mmol, 92 %) as a black oil; m/z (ESI+) (M+H)+ = ; HPLC tR = 1.53 min. IH NMR (400.132 MHz, CDC13) delta 3.41 (4H, vbrs), 6.60 - 6.58 (2H, m), 6.67 (IH, d). |
86% | With hydrogen;nickel; In ethanol; at 20℃; under 2585.81 Torr; | <strong>[2267-23-4]2-nitro-4-trifluoromethoxy-phenylamine</strong> Compound 16a (0.5 g, 2.25 mmol) was dissolved into EtOH (30 mL) and Raney Ni (~ 0.5 g, prewashed with EtOH) was added. The mixture was shaken in a Parr shaker under H2 (50 psi) at room temperature overnight, filtered through Celite and the solvent was evaporated to dryness to provide 4-trifluoromethoxy-benzene-l,2-diamine Compound 16b (0.373 g, yield 86%) as. a red- brown semi-solid. |
With hydrogen;palladium 10% on activated carbon; In methanol; under 2327.23 Torr; for 4h; | To a solution of 2-Nitro-4-trifluoromethoxyaniline (4Og, 180 mmol) in methanol (250 ml), was added 10% palladium on carbon (Pd/C, 10% wt/wt, 500 mg). The suspension was shaken in a Parr bottle under 45 psi of hydrogen for 4 hours, and then filtered through celite. The filtrate was concentrated to dryness to obtain a light gray solid. | |
With ammonium chloride; zinc; In ethanol; water; at 60℃; for 1h; | To a mixture of <strong>[2267-23-4]2-nitro-4-(trifluoromethoxy)aniline</strong> (1.17 g) and EtOH (20 mL) were added ammonium chloride (565 mg) and water (5 mL), followed by further adding zinc powder (1.73 g) at 60 C., and heating and stirring at 60 C. for 1 hour. The reaction mixture was cooled to room temperature, filtered over Celite, and washed with EtOAc. This filtrate was washed with a saturated aqueous NaHCO3 solution and brine in this order, dried over MgSO4, and then concentrated under reduced pressure to obtain 4-(trifluoromethoxy)benzene-1,2-diamine. | |
With ethanol; water; iron; ammonium chloride; at 70℃; for 4h; | 4-(Trifluoromethoxy)-1 ,2-benzenediamine is commercially available, alternatively it can be prepared according to the following procedure. <n="45"/>To a stirred mixture of iron (2.011 g, 36.0 mmol), ammonium chloride (2.408 g, 45.0 mmol) and water (5 ml) was added dropwise a solution of 2-nitro-4- (trifluoromethoxy)aniline (commercially available from e.g. Fluorochem. Ltd., 2 g, 9.0 mmol) in ethanol (10 ml). The mixture was heated to 70 0C and stirred for 4 hours. By TLC the reaction was complete. The mixture was cooled to room temperature and filtered through celite, washing with ethanol. The filtrate was concentrated under vacuum; the residue was partitioned between dichloromethane and water. The organic phase was filtered through a hydrophobic membrane (Phase Sep) and concentrated under vacuum to give the title compound (1.51 g) as a dark brown oil. 1 H-NMR (400 MHz, CDCI3): delta 6.66 (1 H, d, J 8 Hz), 6.60-6.55 (2H, m), 3.84-2.89 (4H, m); UPLC-MS: 0.50 min, mz 193 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; | A mixture of S-bromo-lH-pyrazoloP^-bjpyridine-S-carboxyric acid Compound Ic (0.68 g, 1.93 mmol), Compound 16b (0.373 g, 1.93 mmol), HATU (0.73 g, 1.9 mmol) and DIPEA (1 mL, 5.8 mmol) in DMF (30 mL) was stirred at room temperature overnight. The solvent was removed under vacuum and the resulting yellow residue was mixed with AcOEt, sequentially washed with saturated aqueous NH4Cl, IM HCl, water and saturated aqueous NaHCO3, then dried over Na2SO4. The solvent was evaporated to dryness to provide 5-bromo-lH-pyrazolo[3,4-b]pyridine-3- carboxylic acid (2-amino-4-trifluoromethoxy-phenyl)-amide Compound 16c (0.67 g, 83% yield) as a yellow solid. LC-MS major peak 3.03 min, MS (ESI) m/z 416.0 (M+)/417.0 (M+H+). |
A202839 [133115-72-7]
(4-(Trifluoromethoxy)phenyl)hydrazine hydrochloride
Similarity: 0.83
A251284 [933674-93-2]
2-Methyl-5-trifluoromethoxyaniline
Similarity: 0.82