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CAS No. : | 99498-65-4 | MDL No. : | MFCD03094197 |
Formula : | C10H7F3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKPVEJBNHMWPEC-UHFFFAOYSA-N |
M.W : | 212.17 | Pubchem ID : | 2776449 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.57 |
TPSA : | 17.82 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) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 2.81 |
Log Po/w (WLOGP) : | 4.04 |
Log Po/w (MLOGP) : | 2.74 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.0978 mg/ml ; 0.000461 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.306 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.82 |
Solubility : | 0.0321 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
38% | With oxygen; copper diacetate In methanol at 80℃; for 20 h; Sealed tube | General procedure: To a Schlenk-type sealed-tube (with a Teflon high pressure valve and side arm) equipped with a stir bar, was treated with 1a (207 mg, 1.5 mmol), 2a (61 mg, 0.5 mmol), Cu(OAc)2 (0.05 mmol, 10 mol percent) and MeOH (4 mL). The tube was then evacuated and back-filled with O2 (3 times, balloon). The cap was sealed. The reaction mixture was then heated in a preheated oil-bath at 80 °C for 20 h. After cooled to room temperature, the reaction mixture was quenched with 10 mL H2O and then extracted with DCM (4 * 10 mL). The combined organic layers were washed with water and brine, and dried over anhydrous Na2SO4. The solution was filtered and concentrated under reduced pressure. The subject crude product was purified on silica gel column chromatography (hexanes/ethyl acetate = 10:1). The pure product was obtained as colorless oil. |
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