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CAS No. : | 1217500-55-4 | MDL No. : | MFCD09037477 |
Formula : | C5H4BClFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYHSSQRGIWMXJE-UHFFFAOYSA-N |
M.W : | 175.35 | Pubchem ID : | 44717688 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.03 |
TPSA : | 53.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.79 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | -0.03 |
Log Po/w (MLOGP) : | -0.3 |
Log Po/w (SILICOS-IT) : | -0.05 |
Consensus Log Po/w : | 0.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 2.9 mg/ml ; 0.0165 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.52 |
Solubility : | 5.27 mg/ml ; 0.03 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.81 |
Solubility : | 2.73 mg/ml ; 0.0156 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
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 |
---|---|---|
50% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 120.0℃; for 6.0h; | To a mixture of degassed 1 ,4-dioxane (2.8 mL) and water (0.64 mL) in a microwave vial was added [1 , 1 '-bis(diphenylphosphino)ferrocene]dichloropalladium(ll) complex with dichloromethane (0.0053 g, 0.0064 mmol), followed by the title compound from Preparative Example C (0.07 g, 0.127 mmol), <strong>[1217500-55-4](2-fluoro-3-chloropyridin-4-yl)boronic acid</strong> (0.027 g, 0.156 mmol) and cesium carbonate (0.085 g, 0.26 mmol). The reaction mixture was then heated at ~120C in a sand-bath for 6 hours. The reaction mixture was diluted with ethyl acetate (60 mL) and water (20 ml_), the organic phase was separated, dried over Na2S04, filtered and the solvents were evaporated in vacuo. The dark residue was purified by chromatography on silica (12 g, puriFlash, Interchim) using a Biotage Isolera system employing a dichloromethane/methanol gradient (100/0 -> 95/5 -> 90/10 -> 80/20) to afford the title compound 4 as an off-white solid (0.0189 g, 50 %). (0255) 1H-NMR (400 MHz, DMSO -cfe) d = 12.52 (br-s, 1 H), 9.47 (s, 1 H), 8.83 (d, 1 H), 8.55 (d, 1 H), 8.34 (d, 1 H), 7.75 (d, 1 H), 7.72 (d, 1 H), 7.53 (d, 1 H) (0256) MS (ESI): m/z = 298.58 [M+H]+ |
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