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CAS No. : | 1467061-57-9 | MDL No. : | MFCD28133801 |
Formula : | C14H18BF3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JULSAKQYNOLJLG-UHFFFAOYSA-N |
M.W : | 302.10 | Pubchem ID : | 86698806 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.59 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 3.38 |
Log Po/w (MLOGP) : | 1.78 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.81 |
Solubility : | 0.0466 mg/ml ; 0.000154 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.8 |
Solubility : | 0.048 mg/ml ; 0.000159 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.0171 mg/ml ; 0.0000565 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.33 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-H335 | Packing Group: | N/A |
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 |
---|---|---|
74% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 110℃; for 1 h; Inert atmosphere; Microwave irradiation | A mixture of 2-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol (300 mg, 1.12 mmol), 5,5,5',5'-tetramethyl-2,2'-bi-1,3,2-dioxaborinane (420 mg, 1.23 mmol), potassium acetate (500 mg, 5.10 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (90 mg, 0.11 mmol) was purged with N2, suspended in degassed 1,4-dioxane (2.0 mL) and subjected to microwave irradiation at 110° C. for 60 minutes. The cooled reaction mixture was diluted with water (15 mL) and extracted with EtOAc (2*20 mL). The combined organic layers were washed with water and brine, dried over MgSO4 and concentrated in vacuo. The resulting black oil was purified by flash chromatography (0-67percent EtOAc/heptane) to afford the title compound (249 mg, 74percent yield) as a pale yellow oil. GC/MS, M=302 at 3.58 min. 1H NMR (400 MHz, CDCl3) δ 7.81 (d, J=8.39 Hz, 2H), 7.54 (d, J=8.00 Hz, 2H), 3.76 (5, 4H), 1.77 (5, 3H), 1.01 (5, 6H). |
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