[ CAS No. 52462-29-0 ]

Name: 52462-29-0|Dichloro(p-cymene)ruthenium(II) Dimer|98%
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SKU: A611320
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Quality Control of [ 52462-29-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 52462-29-0 ]

Product Details of [ 52462-29-0 ]

CAS No. :	52462-29-0	MDL No. :	MFCD00064793
Formula :	C₂₀H₂₈Cl₄Ru₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAXRNWSASWOFOT-UHFFFAOYSA-J
M.W :	612.39	Pubchem ID :	10908223
Synonyms :

Calculated chemistry of [ 52462-29-0 ]

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 :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	-6.8
Log Po/w (MLOGP) :	6.33
Log Po/w (SILICOS-IT) :	6.34
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.000104 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.0
Solubility :	0.00606 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.00000301 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.85

Safety of [ 52462-29-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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.

Upstream synthesis route of [ 52462-29-0 ]
Downstream synthetic route of [ 52462-29-0 ]

[ 52462-29-0 ] Synthesis Path-Upstream 1~2

1
[ 52462-29-0 ]
[ 144222-34-4 ]
[ 192139-90-5 ]

Reference： [1] Patent: WO2004/85414, 2004, A1, . Location in patent: Page 13-14; 17-18
[2] Patent: WO2007/14454, 2007, A1, . Location in patent: Page/Page column 17
[3] Patent: WO2007/14454, 2007, A1, . Location in patent: Page/Page column 17

2
[ 52462-29-0 ]
[ 127-09-3 ]
[ 373650-12-5 ]

Reference： [1] Patent: US2010/76210, 2010, A1, . Location in patent: Page/Page column 7

[ 52462-29-0 ] Synthesis Path-Downstream 1~69

1
[ 204203-16-7 ]
[ 52462-29-0 ]
[ 74-85-1 ]
[ 314733-83-0 ]

Reference： [1]Organometallics,2000,vol. 19,p. 4995 - 5004

2
[ 204203-16-7 ]
[ 52462-29-0 ]
[ 226722-37-8 ]

Reference： [1]Journal of Molecular Catalysis A: Chemical,1999,vol. 142,p. 101 - 112
[2]Journal of Molecular Catalysis A: Chemical,1999,vol. 142,p. 101 - 112

3
[ 204203-16-7 ]
[ 52462-29-0 ]
[ 226721-85-3 ]

Reference： [1]Dalton Transactions,2005,p. 945 - 955

4
[ 52462-29-0 ]
[ 22795-99-9 ]
[Ru(II)((S)-(-)-2-aminomethyl-1-ethylpyrrolidine)(η6-p-cymene)Cl]Cl [ No CAS ]

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

5
[ 52462-29-0 ]
[ 25372-03-6 ]
[ 832103-24-9 ]

Reference： [1]Inorganic Chemistry,2004,vol. 43,p. 8600 - 8608

6
[ 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).

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

7
[ 2645-22-9 ]
[ 52462-29-0 ]
[ 2923-28-6 ]
[(p-cymene)Ru(μ-4,4'-dipyridyldisulfide)Cl]2(OTf)2 [ No CAS ]

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

8
[ 2645-22-9 ]
[ 52462-29-0 ]
[ 1245080-66-3 ]

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

9
[ 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.

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

10
[ 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.

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

11
[ 52462-29-0 ]
[ 7732-18-5 ]
[ 3922-40-5 ]
[(η⁶-cymene)RuCl(4,7-dihydroxy-1,10-phenanthroline)]Cl*4H₂O [ No CAS ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 2629 - 2645

12
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 62-53-3 ]
C₂₃H₂₆ClN₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

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

13
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 98-16-8 ]
C₂₄H₂₅ClF₃N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

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

14
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 108-42-9 ]
C₂₃H₂₅Cl₂N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

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

15
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 134-32-7 ]
C₂₇H₂₈ClN₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

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

16
[ 55589-47-4 ]
[ 83-55-6 ]
[ 52462-29-0 ]
C₂₇H₂₈ClN₂ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]