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CAS No. : | 116640-11-0 | MDL No. : | MFCD19441183 |
Formula : | C7H3F5O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NAOKJLSRDFRVLJ-UHFFFAOYSA-N |
M.W : | 198.09 | Pubchem ID : | 14209863 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.38 |
TPSA : | 20.23 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) : | -5.63 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 2.65 |
Log Po/w (WLOGP) : | 4.68 |
Log Po/w (MLOGP) : | 3.41 |
Log Po/w (SILICOS-IT) : | 3.24 |
Consensus Log Po/w : | 3.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.192 mg/ml ; 0.00097 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.372 mg/ml ; 0.00188 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.106 mg/ml ; 0.000535 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
With potassium carbonate;tetrabutylammomium bromide; In N,N-dimethyl-formamide; at 95℃; for 1.5h;Inert atmosphere; | Synthesis of Compound (S1-11) 16.5 g of Compound (S1-9), 5.0 g of <strong>[116640-11-0]3,5-difluoro-4-trifluoromethylphenol</strong> (S1-10), 10.5 g of potassium carbonate, 0.5 g of tetrabutylammonium bromide, and 150 ml of N,N-dimethylformamide (DMF) were added into a reactor under nitrogen atmosphere, and stirred for 90 min at 95C. After being warmed to 25C, the reaction mixture was poured into 50 ml of ice water and mixed, 100 ml of toluene was added to separate the organic layer from the aqueous layer for extraction, the organic layer was decanted, washed with a saturated aqueous sodium bicarbonate solution and saline, and dried over anhydrous magnesium sulfate. The resulting solution was concentrated under vacuum, and the residue was purified by silica-gel column chromatography with heptane as a developing agent. The product was further purified by recrystallized in a mixed solvent of ethanol/ethyl acetate=9/1, and dried to obtain 5.5 g of (S1-11). The yield of (S1-11) from (S1-8) was 23.3%. The phase transition temperature of the resulting Compound (S1-11) is as follows. Phase transition temperature (C): K 83.7 I. It can be known that the melting point of Compound (S1-11) is low. The resulting compound was identified as (S1-9) from the following chemical shifts delta (ppm) obtained with 1H-NMR analysis in which CDCl3 was used as a solvent. Chemical shifts delta(ppm): 7.53 (m, 1H), 7.37-7.33 (m, 2H), 7.12-7.07 (m, 3H), 7.04-7.01 (m, 3H), 2.67 (t, 2H), 1.67-1.61 (m, 2H), 1.43-1.35 (m, 2H), 0.96 (t, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | Under a nitrogen atmosphere, compound (T-20)(1.33 g), potassium carbonate (2.66 g), TBAB (0.413 g) and DMF (40.0 mL) were put in a reaction vessel, and the resultingmixture was stirred at 90 C. for 30 minutes. Thereto, a DMF (20.0 mL) solution of compound (T-19)(3.00 g) was slowly added, and the resulting mixture was stirred at 90 C.for 2 hours. The reaction mixture was poured into ice water, and the resulting aqueous layer was subjected to extraction with toluene. Then, organic layers combined werewashed with brine, and dried over anhydrous magnesium sulfate. The resulting solution was concentrated under reduced pressure, and the residue was purified by silica gelchromatography (heptane) to give compound (T-21)(1.22 g 38%). |
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