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CAS No. : | 115029-24-8 | MDL No. : | MFCD00010322 |
Formula : | C8H4F4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OCIYTBZXTFPSPI-UHFFFAOYSA-N |
M.W : | 208.11 | Pubchem ID : | 518003 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.36 |
TPSA : | 37.3 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) : | -5.15 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 4.12 |
Log Po/w (MLOGP) : | 3.09 |
Log Po/w (SILICOS-IT) : | 2.69 |
Consensus Log Po/w : | 2.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.46 |
Solubility : | 0.0715 mg/ml ; 0.000344 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.87 |
Solubility : | 0.0279 mg/ml ; 0.000134 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.94 |
Solubility : | 0.237 mg/ml ; 0.00114 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
58% | With diphenyl phosphoryl azide; triethylamine; copper(l) chloride In <i>tert</i>-butyl alcohol at 20 - 85℃; Large scale | To the solution of 2-fluoro-4-(trifluoromethyl)benzoic acid (1 kg, 4.805 mol, 1.00 equivalent “eq.”) and CuCl (14.26 g, 0.144 mol, 0.03 eq.) in t-BuOH (11.7 L) was added triethylamine (TEA, 533.8 g, 5.286 mol, 1.10 eq.) dropwise at room temperature (rt). Then the solution was heated to 50° C. and diphenylphosphoryl azide (DPPA, 1393 g, 5.045 mol, 1.05 eq.) was added dropwise to the solution at 50-60° C. After heating at 80-85° C. overnight the solution was concentrated under vacuum. The residual was dissolved in H2O and filtered. The filtrate was extracted with ethyl acetate. The organic layers was dried with Na2SO4, filtered and concentrated under vacuum. The residual was dissolved in tent-Butyl methyl ether (TBME) and HCl (gas) was bubbled in for 2 hours. The filtrate was collected and dissolved in water and basified with 2 M NaOH. The solution was extracted with TBME. The organic layers were dried and concentrated under vacuum to give 2-fluoro-4-(trifluoromethyl)aniline (498 g, 58percent) as a red oil. [0271] 1H-NMR (300 MHz, CDCl3) δ 7.27 (m, 2H), 6.82 (m, 1H), 4.05 (bs, 2H) [0272] MS: m/z=180 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11.8 g | With 18-crown-6 ether; potassium fluoride dihydrate In 1,3-dioxaneReflux | In the first step, 55 ml of tetrahydrofuran and 2,2,6,6-tetramethylpiperidine (15.5 g, 0.11 mol) were mixed under nitrogen and then cooled to _20 ° C followed by temperature -25 ° C To -20 ° C, a solution of 2M isopropylmagnesium chloride in tetrahydrofuran (53 ml, 0.105 mol) was added dropwise and the reaction was stirred for half an hour. The reaction solution was cooled to -78 ° C and then controlled to a temperature of -78 ° C to -65 ° C. To a solution of m-chlorotrifluoromethylbenzene (18.1 g, 0.1 mol)The reaction was carried out for 1 hour, followed by the introduction of carbon dioxide gas into the system until the reaction was no longer absorbed. After the reaction was complete, the reaction was quenched with 10percent hydrochloric acid, 150 ml of ethyl acetate was added and the organic layer was evaporated to dryness For the next step reaction; the second step, the first step of the product by adding 110 ml of dioxane, stirring completely dissolved,Potassium fluoride dihydrate (20.7 g, 0.22 mol) and 18-crown-6 (0.005 mol) were added and heated to reflux. The reaction was terminated, cooled, added with water and 350 ml of ethyl acetate. The organic layer was washed with saturated brine and evaporated to dryness. The organic solvent was added to methanol and heptane 1: 4 to recrystallize to give 2-fluoro-4-trifluoromethyl Benzoic acid 11.8 g, two steps yield 57percent, HPLC: 98.8percent, HNMR structure in line with the purity of 98percent or more. |
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