52462-29-0|Dichloro(p-cymene)ruthenium(II) Dimer| Ambeed

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Quality Control of [ 52462-29-0 ] Purity: 98% SDS Specification

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Product Details of [ 52462-29-0 ]

CAS No. :	52462-29-0
Formula :	C₂₀H₂₈Cl₄Ru₂
M.W :	612.39
SMILES Code :	[Cl-][Ru+2]1([Cl-][Ru+2]23456(C7C2(=C3C4=C5(C6=7)C(C)C)C)([Cl-]1)[Cl-])12345C6C1(=C2C3=C4(C5=6)C(C)C)C
MDL No. :	MFCD00064793
InChI Key :	LAXRNWSASWOFOT-UHFFFAOYSA-J
Pubchem ID :	10908223

Safety of [ 52462-29-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H412
Precautionary Statements:	P273-P305+P351+P338

Computational Chemistry of [ 52462-29-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	26
Num. arom. heavy atoms	0
Fraction Csp3	0.4
Num. rotatable bonds	2
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	104.97
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.	0.0
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	5.25
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-6.8
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.	6.33
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	6.34
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.23

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-6.76
Solubility	0.000104 mg/ml ; 0.000000173 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-5.0
Solubility	0.00606 mg/ml ; 0.00001 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
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	-8.3
Solubility	0.00000301 mg/ml ; 0.000000005 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
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	Yes
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	No
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	No
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	No
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	No
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	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.26 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	2.0
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	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
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	4.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.17

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 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<2.0
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)	4.85

Application In Synthesis of [ 52462-29-0 ]

* 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 [ 52462-29-0 ]

[ 52462-29-0 ] Synthesis Path-Downstream 1~35

1
[ 52462-29-0 ]
[ 22795-99-9 ]
[Ru(II)((S)-(-)-2-aminomethyl-1-ethylpyrrolidine)(η6-p-cymene)Cl]Cl [ No CAS ]

References: [1]Inorganica Chimica Acta,2004,vol. 357,p. 1247 - 1255.

2
[ 52462-29-0 ]
[ 13406-29-6 ]
[ 169829-74-7 ]

Yield	Reaction Conditions	Operation in experiment
72%	In tetrahydrofuran; at 20℃; for 2h;Inert atmosphere;	General procedure: A 50-mL round-bottom flask was charged with [Ru(p-cymene)Cl2]2 (0.2029 g, 0.331 mmol) and CH2Cl2(20 mL). To the orange solution was added P(C6H4F)3 (0.2199 g, 0.695 mmol), and the mixture was leftto stir for 3 h at room temperature. The volatiles were removed in vacuo to leave a dark red oil, andhexanes were added to precipitate a solid product. The resulting orange solid was collected by vacuumfiltration and dried in vacuo (0.3529 g, 86percent yield).

References: [1]Organometallics,1995,vol. 14,p. 4611 - 4616.
[2]Journal of Coordination Chemistry,2016,vol. 69,p. 20 - 38.

3
[ 2645-22-9 ]
[ 52462-29-0 ]
[ 2923-28-6 ]
[(p-cymene)Ru(μ-4,4'-dipyridyldisulfide)Cl]2(OTf)2 [ No CAS ]

References: [1]Dalton Transactions,2010,vol. 39,p. 7119 - 7124.

4
[ 2645-22-9 ]
[ 52462-29-0 ]
[ 1245080-66-3 ]

References: [1]Dalton Transactions,2010,vol. 39,p. 7119 - 7124.

5
[ 52462-29-0 ]
[ 402-69-7 ]
C₁₆H₁₇ClFNO₂Ru [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82.3%	In ethanol; at 50℃; for 3h;	6-Fluoropyridine-2-carboxylic acid (HL3) (28 mg, 0.2 mmol) in ethanol (3 ml) was added to a solution of [Ru(eta6-p-cymene)Cl2]2 (61 mg, 0.1 mmol) in ethanol (5 ml) at 50 °C. The yellow solution was stirred for 3 h. The solvent was removed by one half under reduced pressure and the concentrated solution was placed in a fridge. Next day orange product was filtered off, washed with EtOH (5 ml) and dried in air.

References: [1]Journal of Organometallic Chemistry,2014,vol. 749,p. 343 - 349.

6
[ 6624-49-3 ]
[ 52462-29-0 ]
C₂₀H₂₀ClNO₂Ru [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61.8%	In ethanol; at 20℃; for 2h;	To a warm solution of [Ru(eta6-p-cymene)Cl2]2 (61 mg, 0.1 mmol) in ethanol (5 ml) <strong>[6624-49-3]isoquinoline-3-carboxylic acid</strong> (HL7) (38 mg,0.2 mmol) in ethanol (3 ml) was added. The mixture was stirred at room temperature for 2 h. The yellow product was filtered off, washed with EtOH (5 ml) and dried in air.

References: [1]Journal of Organometallic Chemistry,2014,vol. 749,p. 343 - 349.

7
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 62-53-3 ]
C₂₃H₂₆ClN₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.
[2]Chemical Science,2017,vol. 8,p. 3641 - 3649.

8
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 98-16-8 ]
C₂₄H₂₅ClF₃N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.
[2]Chemical Science,2017,vol. 8,p. 3641 - 3649.

9
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 108-42-9 ]
C₂₃H₂₅Cl₂N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.
[2]Chemical Science,2017,vol. 8,p. 3641 - 3649.

10
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 134-32-7 ]
C₂₇H₂₈ClN₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.
[2]Chemical Science,2017,vol. 8,p. 3641 - 3649.

11
[ 55589-47-4 ]
[ 83-55-6 ]
[ 52462-29-0 ]
C₂₇H₂₈ClN₂ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]