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CAS No. : | 483-69-2 | MDL No. : | MFCD22053338 |
Formula : | C10H7F3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KJLQGKLEIKGMCQ-UHFFFAOYSA-N |
M.W : | 212.17 | Pubchem ID : | 10353118 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.15 |
TPSA : | 38.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | 2.56 |
Log Po/w (WLOGP) : | 4.0 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 2.68 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.2 |
Solubility : | 0.135 mg/ml ; 0.000637 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.02 |
Solubility : | 0.2 mg/ml ; 0.000944 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.24 |
Solubility : | 0.0124 mg/ml ; 0.0000582 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
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: |
* 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 |
---|---|---|
59% | at 20℃; for 1 h; Irradiation; Inert atmosphere | General procedure: 1,3,5-Trimethoxybenzene (1a; 50.5 mg, 0.3 mmol) and Umemoto reagentII (6; 43.8 mg, 0.1 mmol) were charged into a reaction tube (borosilicateglass JR-1, thickness = 1.8 mm), which was flame-dried undervacuum. The tube was evacuated and back-filled with argon.DMSO (1 mL) was then added to the tube. The mixture was stirred for1 h under photo-irradiation (375 nm, 3-W LED × 1, 1.5 cm away fromthe tube) at r.t. The solution was diluted with EtOAc, and the resulting organic layer was washed with sat. aq NaHCO3. After extraction withEtOAc, the combined organic layers were dried (Na2SO4). After filtration,the filtrate was concentrated in vacuo and the residue was submitted to 19F NMR analysis to determine the NMR yield with α,α,α-trifluorotoluene as an internal standard. After evaporation of CDCl3,the residue was purified by column chromatography (silica gel, nhexane/EtOAc 9:1) to provide 2a (21.8 mg, 92percent) as a colorless solid |
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