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CAS No. : | 1353636-66-4 | MDL No. : | MFCD20524846 |
Formula : | C6H2BrFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CBFQLJNXSVDWCL-UHFFFAOYSA-N |
M.W : | 201.00 | Pubchem ID : | 71607295 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.61 |
TPSA : | 36.68 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) : | -6.56 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 1.36 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 1.0 |
Log Po/w (SILICOS-IT) : | 2.43 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.825 mg/ml ; 0.0041 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.73 |
Solubility : | 3.72 mg/ml ; 0.0185 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.25 |
Solubility : | 0.114 mg/ml ; 0.000566 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
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 |
---|---|---|
80% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In tetrahydrofuran; water at 70℃; for 24h; Inert atmosphere; | 3-Fluoro-5-(2-(2-fluorophenyl)prop-1-en-1-yl)isonicotinonitrile (46) A mixture of 14 (267mg, 1.02mmol), 3-bromo-5-fluoroisonicotinonitrile (45, 205mg, 1.02mmol), K2CO3 (2M in H2O; 1.53mL, 3.06mmol), and PdCl2(dppf)•CH2Cl2 (41.7mg, 0.051mmol) in THF (8mL) was stirred at 70°C for 24h under N2. The resulting mixture was filtered through a Celite pad, and the aqueous layer was then separated and extracted with EtOAc. The combined organic layers were washed with brine, dried over Na2SO4, filtered, and evaporated. The residue was purified by flash column chromatography (silica gel; EtOAc/hexane, gradient: 0-15% EtOAc) to give a 3:2 diastereomeric mixture of 46 (208mg, 80%) as a colorless oil. 1H NMR (400MHz, CDCl3) δ 2.28 (t, J=1.5Hz, 3H, minor isomer), 2.34 (d, J=1.5Hz, 3H, major isomer), 6.71 (1H, s, 1H, major), 6.72 (1H, s, 1H, minor), 7.01-7.43 (5H, m), 7.98 (s, major isomer), 8.34 (s, minor isomer), 8.56 (s, minor isomer), 8.71 (s, 1H, minor isomer). MS-ESI (m/z): 257 [M+ H]+. |
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