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CAS No. : | 658-89-9 | MDL No. : | MFCD03094278 |
Formula : | C7H7F3N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PIOKGAUSPFWRMD-UHFFFAOYSA-N |
M.W : | 192.14 | Pubchem ID : | 2773959 |
Synonyms : |
|
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 : | 61.27 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 3.03 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 0.98 |
Consensus Log Po/w : | 1.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.776 mg/ml ; 0.00404 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.352 mg/ml ; 0.00183 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 0.943 mg/ml ; 0.00491 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
GHS Pictogram: |
* 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% | Stage #1: With hydrogenchloride; tin(ll) chloride In ethanol at 70 - 80℃; for 0.5 h; Stage #2: With sodium hydroxide In ethanol at 0 - 5℃; |
A solution of 2-nitro-4-trifluoromethoxy-phenylamine 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 70-80°C, cooled at 0-5°C, and basified to pH=ll-12 by 40percent NaOH solution, and the product extracted with ether (2x200 ml) . The organic solution was washed with water, dried over Na2Sψ4 and evaporated to dryness under reduced pressure to give the title compound as a brown oil (21.1 g, 98percent). |
92% | With hydrogen In ethanol for 48 h; | 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 percent) as a black oil; m/z (ESI+) (M+H)+ = ; HPLC tR = 1.53 min. IH NMR (400.132 MHz, CDC13) δ 3.41 (4H, vbrs), 6.60 - 6.58 (2H, m), 6.67 (IH, d). |
86% | With hydrogen In ethanol at 20℃; | 2-nitro-4-trifluoromethoxy-phenylamine 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 86percent) as. a red- brown semi-solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With hydrogen In ethanol at 20℃; for 16 h; Inert atmosphere | Example 23 2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(6-(trifluoromethoxy)quinoxalin-2-yl)propan-2-ol (54) To a stirred solution of 2-nitro-5-(trifluoromethoxy)aniline (5.0 g, 22.5 mmol) in EtOH (50 mL) was added 10percent Pd/C (1.2 g) under inert atmosphere. The resulting reaction mixture was stirred for 16 h at RT under H2 atmosphere. After consumption of the starting material (by TLC), the reaction mixture was filtered through a pad of Celite.(R). and washed with EtOAc (3*50 mL). The filtrate was concentrated under reduced pressure to afford compound AW (4.0 g, 20.83 mmol, 93percent) as an orange syrup. 1H NMR (500 MHz, DMSO-d6): δ 6.50-6.45 (m, 2H), 6.29 (d, J=8.0 Hz, 1H), 4.76-4.75 (br s, 4H). MS (ESI): m/z 194 [M+2]+. |
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