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CAS No. : | 72287-26-4 | MDL No. : | MFCD00015757 |
Formula : | C34H28Cl2FeP2Pd | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 731.70 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 40 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 171.8 |
TPSA : | 27.18 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.0 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 9.52 |
Log Po/w (WLOGP) : | 9.2 |
Log Po/w (MLOGP) : | 7.92 |
Log Po/w (SILICOS-IT) : | 7.39 |
Consensus Log Po/w : | 6.8 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -10.29 |
Solubility : | 0.0000000375 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
Log S (Ali) : | -10.0 |
Solubility : | 0.000000073 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -11.0 |
Solubility : | 0.0000000074 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 6.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 | 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 |
---|---|---|
86% | for 8 h; Inert atmosphere; Schlenk technique; Reflux | To a dichloromethane solution (15 cm3) of dppf (189 mg, 0.34 mmol), a methanolic solution of Na2PdCl4 (100 mg, 0.34 mmol) was added with continuous stirring. The resulting reaction mixture was refluxed for 8 hours. The solvents were evaporated in vacuo and the residue was washed thoroughly with diethyl ether to remove excess phosphine. The residue was extracted with dichloromethane, filtered and passed through a Florisil column. The resulting solution on refrigeration at –5 oC afforded reddish orange crystals.(yield 214 mg, 86percent). Anal. Calcd. for C34H28P2FePdCl2 : C, 55.81 ; H, 3.86 percent. Found: C, 55.86; H, 3.85 percent. 1H NMR (CDCl3) δ: 4.26 (br, 4H, C5H4), 4.71 (br, 4H, C5H4), 7.41-7.49 (m, Ph), 7.56-7.82 (m, Ph); 31P{1H}NMR (CDCl3) δ : 34.1 ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrogenchloride In ethanol for 3 h; Reflux | The solution of dppf (1.6632g, 3mmol)in 15ml CH2Cl2 was added to a solution of PdCl2(0.5320g, 3mmol) that dissolved in 2 cm3 ethanoland 2 cm3 concentrate HCl. The mixture was reuxfor 3 hrs. And then the solvent was evaporate at roomtemperature to give red precipitate. A small portion ofthis complex was dissolve in CH2Cl2 and set to slowevaporation at room temperature after a few days, thered colored needle crystals were formed suitable forsingle-crystal diffraction analysis15. The melting pointis 253°C, yield is 2.086gm (95percent), formula: [Pd(k2-dppf)Cl2] and M.wt.is 816.58 gm/mole, as shown inFigure 1. |