Potassium chloropalladite

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 Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	None
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	None
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	None
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	None
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	None
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	None

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	None
Solubility	None mg/ml ; None mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	None
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	None
Solubility	None mg/ml ; None mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	None
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	None
Solubility	None mg/ml ; None mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	None
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	None
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	None
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	None
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	None
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	None
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	None cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	None
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	None
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	None
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	None
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	None

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	None alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	None alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW< td=””>
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12’782’590 molecules and tested on 40 external molecules (r² = 0.94)	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

1
[ 23945-44-0 ]
[ 10025-98-6 ]
[ 136371-42-1 ]

References: [1]Thermochimica Acta,1991,vol. 182,p. 9 – 20.

2
[ 23945-44-0 ]
[ 10025-98-6 ]
Pd⁽²⁺⁾*2Cl^(1-)*2C₅H₄N₂O₄=PdCl₂(C₅H₄N₂O₄)2 [ No CAS ]

References: [1]Thermochimica Acta,1991,vol. 182,p. 9 – 20.

3
[ 934-48-5 ]
[ 10025-98-6 ]
[ 41327-67-7 ]

References: [1]Russian Journal of Coordination Chemistry,1995,vol. 21,p. 465 – 467.

Koordinatsionnaya Khimiya,1995,vol. 21,p. 486 – 488.

4
[ 10025-98-6 ]
[ 14180-51-9 ]
[ 84914-25-0 ]

References: [1]Russian Journal of Inorganic Chemistry,1985,vol. 30,p. 222 – 224.

Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.),1985,vol. 30,p. 397 – 400.

5
[ 10025-98-6 ]
[ 79286-79-6 ]
PdCl₂(C₄H₁₀N₂) [ No CAS ]

References: [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 599 – 606.

6
[ 67-56-1 ]
[ 10025-98-6 ]
[ 547-32-0 ]
[ 1096051-55-6 ]

References: [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2007,vol. 37,p. 653 – 659.

7
[ 73-70-1 ]
[ 10025-98-6 ]
[ 81521-20-2 ]

References: [1]Inorganica Chimica Acta,1982,vol. 66,p. L1 – L2.

8
[ 10025-98-6 ]
[ 1000340-39-5 ]
C₁₄H₈Br₂Cl₄N₄Pd [ No CAS ]

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.

References: [1]Journal of Molecular Structure,2019,vol. 1181,p. 444 – 454.

9
[ 30709-67-2 ]
[ 10025-98-6 ]
[(Pd(2-amino-5-methyl-4-phenylthiazole)₂)]Cl₂ [ No CAS ]

References: [1]Dalton Transactions,2022,vol. 51,p. 1191 – 1205.

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