Cat.NO.:A475678 Purity:99.99%
Product Details of [ 10025-98-6 ]
CAS No. : | 10025-98-6 |
Formula : |
Cl4K2Pd |
M.W : |
326.43
|
SMILES Code : | Cl[Pd-2](Cl)(Cl)Cl.[K+].[K+] |
MDL No. : | MFCD00011373 |
InChI Key : | LGCKLDWLSVFMGL-UHFFFAOYSA-J |
Pubchem ID : | 61438 |
Safety of [ 10025-98-6 ]
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Computational Chemistry of [ 10025-98-6 ] Show Less
Physicochemical Properties
Num. heavy atoms | 7 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | None |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | None |
Num. H-bond donors | None |
Molar Refractivity | 23.41 |
TPSA ?
Topological Polar Surface Area: Calculated from |
0.0 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
None |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
None |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
None |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
None |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
None |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
None |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class?
Solubility class: Log S scale |
None |
Log S (Ali)?
Ali: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class?
Solubility class: Log S scale |
None |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
None |
Solubility | None mg/ml ; None mol/l |
Class?
Solubility class: Log S scale |
None |
Pharmacokinetics
GI absorption?
Gatrointestinal absorption: according to the white of the BOILED-Egg |
None |
BBB permeant?
BBB permeation: according to the yolk of the BOILED-Egg |
None |
P-gp substrate?
P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
None |
CYP1A2 inhibitor?
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
None |
CYP2C19 inhibitor?
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
None |
CYP2C9 inhibitor?
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
None |
CYP2D6 inhibitor?
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
None |
CYP3A4 inhibitor?
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
None |
Log Kp (skin permeation)?
Skin permeation: QSPR model implemented from |
None cm/s |
Druglikeness
Lipinski?
Lipinski (Pfizer) filter: implemented from |
None |
Ghose?
Ghose filter: implemented from |
None |
Veber?
Veber (GSK) filter: implemented from |
None |
Egan?
Egan (Pharmacia) filter: implemented from |
None |
Muegge?
Muegge (Bayer) filter: implemented from |
None |
Bioavailability Score?
Abbott Bioavailability Score: Probability of F > 10% in rat |
None |
Medicinal Chemistry
PAINS?
Pan Assay Interference Structures: implemented from |
None alert |
Brenk?
Structural Alert: implemented from |
None alert: heavy_metal |
Leadlikeness?
Leadlikeness: implemented from |
No; 1 violation:MW< td=””> |
Synthetic accessibility?
Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
None |
Application In Synthesis of [ 10025-98-6 ]
* 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.
- Downstream synthetic route of [ 10025-98-6 ]
[ 10025-98-6 ] Synthesis Path-Downstream 1~9
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; water; at 44.84℃; for 48h; | General procedure: K2PdCl4 and the seven halogeno-derivatives of 7-azaindole(3Cl7AIH, 3Br7AIH, 4Cl7AIH, 4Br7AIH, 5Br7AIH, 3Br4Cl7AIH and5Br3Cl7AIH) were purchased from Sigma-Aldrich.In the syntheses of trans-[PdCl2(L)2] we followed the procedure described earlier for obtaining trans-[PdCl2(7AIH)2] [24] and trans-[PdCl2(7AI3CAH)2] [25]. A hot aqueous solution (10 cm3) of K2PdCl4(0.5 mmol) was mixed with the ethanol solution of the appropriateligand (1.0 mmol, 20 cm3) and stirred at 318 K for 48 h. The obtained pale yellow solids were filtered off,washed with ethanol andthen dried. The results of the elemental analysis are collected in Table 1S in the Supplementary Data. |
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