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

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 1~55

1
[ 52462-29-0 ]
[ 22838-46-6 ]
4-methyl-2-oxo-valeric acid sodium salt [ No CAS ]
[ 355023-68-6 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2001,vol. 56,p. 403 - 410.

2
[ 52462-29-0 ]
[ 113-24-6 ]
[ 22838-46-6 ]
[ 355023-67-5 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2001,vol. 56,p. 403 - 410.

3
ammonium hexafluorophosphate [ No CAS ]
[ 52462-29-0 ]
[ 176373-95-8 ]
[ 99970-84-0 ]
[Ru(1,3-dihydro-1,1,3,3-tetramethyl-7,8-diazacyclopenta[1]phenanthren-2-one)(2,2'-bipyridine-4,4'-dicarboxaldehyde)2](PF₆)2 [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2005,vol. 690,p. 2002 - 2008.

4
ammonium hexafluorophosphate [ No CAS ]
[ 52462-29-0 ]
[ 176373-95-8 ]
[ 99970-84-0 ]
[Ru(1,3-dihydro-1,1,3,3-tetramethyl-7,8-diazacyclopenta[1]phenanthren-2-one)2(2,2'-bipyridine-4,4'-dicarboxaldehyde)](PF₆)2 [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2005,vol. 690,p. 2002 - 2008.

5
[ 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.

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).

References: [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 ]

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

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

References: [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.

References: [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.

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

11
[ 52462-29-0 ]
C₈₂H₁₀₀N₂O₄ [ No CAS ]
[ 99970-84-0 ]
C₉₄H₁₀₈N₄O₈Ru [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		{RuCl(p-cymene)}2(50 mg, 0.08 mmol) and DiPy-G1-MEH (276 mg, 0.16 mmol) were dissolved in distilled DMF (25 mL). The reaction mixture was heated at 80 C. under nitrogen for 4 hours. Then, 2,2'-bipyridine-4,4'-dicarboxaldehyde (Dcbpy) (40 mg, 0.16 mmol) was added and refluxed at 150-160 degrees C. for another 4 hours under reduced light to avoid isomerization (2,2'-bipyridine-4,4'-dicarboxaldehyde was prepared according to the method described in N. Garelli et al, J. Org. Chem. 1992, 57, 3046). Subsequently, an excess of NH4NCS (310 mg, 4.1 mmol) was added to the mixture and heated at 150 C. for a further 4 h. The reaction mixture was cooled to room temperature and the solvent was removed by using a raotary evaporator under vacuum. Water (20 mL) was added to the flask and the insoluble solid was collected on a sintered glass crucible by suction filtration, and washed with distilled water. The crude complex was dissolved on a solution of tetrabutylammonium hydroxide (TBAH) in methanol (5 mL). the concentrated solution was charged onto a Sephadex LH-20 column and eluted with methanol. The main band was collected and concentrated. The required complex was isolated upon addition of 0.01M HNO3.

References: [1]Patent: US8598350,2013,B2 .Location in patent: Page/Page column 41; 42.

12
[ 5344-27-4 ]
[ 52462-29-0 ]
[ 1616929-66-8 ]

Yield	Reaction Conditions	Operation in experiment
83%	In methanol; at 20℃; for 19h;Reflux;	2.3.1.2 Synthesis of [RuIICl2(p-cymene)(4-(2-EtOH)Py)] (2) A suspension of (1) (0.1 g, 0.16 mmol) and <strong>[5344-27-4]4-(2-hydroxyethyl)pyridine</strong> (300 mul, 2.7 mmol) in methanol (30 ml) was heated under reflux during 7 h, keeping the stirring afterwards during 12 h more at room temperature. Solvent was removed under reduced pressure until an orange oil was obtained. With the addition of diethyl ether an orange precipitate was obtained, which was filtered off, washed with diethyl ether and dried under reduced pressure. Yield: 83%; M.S.[ESI]: m/z 394.05 {M+-Cl}; Anal. Calc. C17H22Cl2NORu: 47.56% C, 5.40% H, 3.26% N; Anal. Exp.: 47.57 %C, 5.35% H, 3.35% N; 1H NMR [CDCl3]: delta 8.88 (d, J(HH) ? 6.2 Hz, 2H, C-H{4-(2-EtOH)Py}), delta 7.18 (d, J(HH) ? 6.2 Hz, 2H, C-H{4-(2-EtOH)Py}), delta 5.44-5.21 (2d, J(HH) ? 6.0 Hz, 4H, C-H{ring}), delta 3.80 (m, J(HH) ? 6.0 Hz, 2H, CH2{4-(2-EtOH)Py}), delta 3.00 (sep, J(HH) ? 7.0 Hz, H, CH(Me)2), delta 2.85 (t, J(HH) ? 6.0 Hz, 2H, CH2{4-(2-EtOH)Py}), delta 2.11 (s, 3H, CH3{ring}), delta 1.31 (d, J(HH) ? 7.0 Hz, 6H, CH(Me)2); IR: 3463.70 (nuOH), 816.35 (nuRu-N).

References: [1]Journal of Inorganic Biochemistry,2014,vol. 136,p. 1 - 12.

13
[ 1121-60-4 ]
[ 52462-29-0 ]
[ 109903-35-7 ]
C₂₄H₂₉ClN₃O₂RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

14
[ 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.

15
[ 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.

16
[ 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.

17
[ 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.

18
[ 55589-47-4 ]
[ 83-55-6 ]
[ 52462-29-0 ]
C₂₇H₂₈ClN₂ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

19
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 104-94-9 ]
C₂₄H₂₈ClN₂ORu⁽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.

20
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 150-13-0 ]
C₂₄H₂₆ClN₂O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

21
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 2835-68-9 ]
C₂₄H₂₇ClN₃ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

22
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 123-30-8 ]
C₂₃H₂₆ClN₂ORu⁽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.

23
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 63-74-1 ]
C₂₃H₂₇ClN₃O₂RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

24
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 98-18-0 ]
C₂₂H₂₅ClN₃O₂RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

25
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 121-57-3 ]
C₂₃H₂₆ClN₂O₃RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

26
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 3858-83-1 ]
C₂₄H₂₈ClN₄Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

27
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 109903-35-7 ]
C₂₅H₃₁ClN₃O₂RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

28
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 100142-87-8 ]
C₂₉H₃₁ClN₃O₂RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

29
[ 52462-29-0 ]
[ 10165-86-3 ]
[ 62-53-3 ]
C₂₄H₂₆ClN₂O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

30
[ 52462-29-0 ]
[ 98-16-8 ]
[ 10165-86-3 ]
C₂₅H₂₅ClF₃N₂O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

31
[ 52462-29-0 ]
[ 10165-86-3 ]
[ 108-42-9 ]
C₂₄H₂₅Cl₂N₂O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

32
[ 52462-29-0 ]
[ 134-32-7 ]
[ 10165-86-3 ]
C₂₈H₂₈ClN₂O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

33
[ 83-55-6 ]
[ 52462-29-0 ]
[ 10165-86-3 ]
C₂₈H₂₈ClN₂O₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

34
[ 52462-29-0 ]
[ 104-94-9 ]
[ 10165-86-3 ]
C₂₅H₂₈ClN₂O₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

35
[ 52462-29-0 ]
[ 150-13-0 ]
[ 10165-86-3 ]
C₂₅H₂₆ClN₂O₄Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

36
[ 52462-29-0 ]
[ 2835-68-9 ]
[ 10165-86-3 ]
C₂₅H₂₇ClN₃O₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

37
[ 52462-29-0 ]
[ 123-30-8 ]
[ 10165-86-3 ]
C₂₄H₂₆ClN₂O₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

38
[ 52462-29-0 ]
[ 10165-86-3 ]
[ 63-74-1 ]
C₂₄H₂₇ClN₃O₄RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

39
[ 52462-29-0 ]
[ 10165-86-3 ]
[ 98-18-0 ]
C₂₃H₂₅ClN₃O₄RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

40
[ 52462-29-0 ]
[ 10165-86-3 ]
[ 121-57-3 ]
C₂₄H₂₆ClN₂O₅RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

41
[ 52462-29-0 ]
[ 3858-83-1 ]
[ 10165-86-3 ]
C₂₅H₂₈ClN₄O₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

42
[ 52462-29-0 ]
[ 100142-87-8 ]
[ 10165-86-3 ]
C₃₀H₃₁ClN₃O₄RuS⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6043 - 6059.

43
[ 773-76-2 ]
[ 52462-29-0 ]
C₁₉H₁₉Cl₃NORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	In methanol; at 20℃; for 0.5h;	General procedure: Dichlorop-cymene Ruthenium (II) dimer (2) (50 mg, 0.08 mmol) was dissolved in5 ml of methanol in 50 mL RB flask placed on a magnetic stirrer followed by0.17 mmol (1:2.1 mole ratio) of 8-Hydroxy Quinoline derivatives (1a-e) was added to reaction mixture andthen stirred continuously for 30 minute at ambient temperature, color changewas observed from deep yellow to deep orange. Progress of this chemicalreaction was monitored by thin layer chromatography in ethyl acetate. Aftercompletion of the reaction, solvent methanol was evaporated by using rotatorevaporator. The crude product was further recrystalized from 5% methanol inether and orange needle like crystal was found with high yield (92-95%).

References: [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2892 - 2896.

44
[ 52462-29-0 ]
[ 6813-38-3 ]
[ 1189458-67-0 ]
[ 1147550-11-5 ]
[Ru^II(4,4'-dicarboxy-2,2'-bipyridyl)(4,4'-dithiocyanate-2,2'-bipyridyl)dithiocyanate] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%		A mixture of [Ru(p-cymene)Cl2]2 (102.7 mg, 0.16 mmol) and H2-dcbpy (81.3 mg, 0.33 mmol) were heated under N2 in dry DMF (20 ml) at 60 C overnight. 4,4'-F2-bpy (63.7 mg, 0.33 mmol) was added and the temperature increased to 140 C for 2 h. Excess NH4NCS (1.0073 g, 13.23 mol, 40 times excess) was then added and heating continued at 140 C for 3 h. After allowing to cool, the solvent was then removed using reduced pressure and the resulting black solid stirred in water overnight to remove any unreacted NH4NCS. Upon filtering the crude product was formed as a darkred/brown solid. Purification was achieved by dissolving the crude product in NaOH solution (0.1 M, in methanol) and performing Sephadex column chromatography using methanol as the eluent. This produced the pure product 1 (69.8 mg, 0.10 mmol, 60% yield)as a dark red solid. 1H NMR (600 MHz, CD3OD) delta (ppm): 9.54 (d,J = 5.7 Hz, 1H), 8.93 (s, 1H), 8.85 (d, J = 6.7 Hz, 1H), 8.78 (s, 1H),8.15 (dd, J = 5.6 Hz, 1.6 Hz, 1H), 7.76 (d, J = 6.0 Hz), 7.53 (dd,J = 5.9 Hz, 1.6 Hz, 1H), 7.52 (s, 1H), 7.40 (s, 1H), 7.01 (dd,J = 6.60 Hz, 2.47 Hz, 1H), 6.85 (d, J = 6.9 Hz, 1H), 6.32 (dd,J = 6.7 Hz, 2.6 Hz, 1H). ESI-MS: m/z 730 [M-H]-. Anal. Calc.: C,44.10; H, 2.18; N, 12.91. Found: C, 44.08; H, 2.13; N, 12.80%.

References: [1]Polyhedron,2015,vol. 89,p. 45 - 48.

45
[ 773-76-2 ]
[ 52462-29-0 ]
[ 1202404-37-2 ]

References: [1]Organometallics,2015,vol. 34,p. 5658 - 5668.

46
[ 52462-29-0 ]
[ 307951-53-7 ]
[Ru(η⁶-p-cymene)(2-methyl-4-chloro-7-azaindole)Cl₂] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; at 20℃; for 3h;	General procedure: [Ru(mu-Cl)(eta6-p-cym)Cl]2 (0.1 mmol, 61.2 mg) was dissolved in methanol (5 mL) and left toreact with two molar equivalents of the corresponding naza. The reaction mixture was stirredat ambient temperature for 20 min (reactions with 5Braza and 5Faza), 2 h (reactions with aza,3Iaza and 3Claza) or 3 h (reactions with 2Me4Claza, 3Cl5Braza and 3I5Braza), until the yellow(for 2, 4 and 5), or light (for 8) or dark (for 1, 3, 6 and 7) orange product was formed. Theproducts (Fig 1) were isolated by filtration, washed with methanol (2 × 2 mL) and diethyl ether(3 × 5 mL) and dried under the infrared lamp (40C, 4 h). The yields were 60-80%.

References: [1]PLoS ONE,2015,vol. 10.

47
[ 52462-29-0 ]
[ 137215-27-1 ]
C₅₀H₄₉O₆Ru₂S₃⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Antimicrobial Agents and Chemotherapy,2017,vol. 61.

48
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 536-90-3 ]
C₂₄H₂₈ClN₂ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

49
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 591-27-5 ]
C₂₃H₂₆ClN₂ORu⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

50
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 2836-04-6 ]
C₂₅H₃₁ClN₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

51
[ 55589-47-4 ]
[ 455-14-1 ]
[ 52462-29-0 ]
C₂₄H₂₅ClF₃N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

52
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 106-47-8 ]
C₂₃H₂₅Cl₂N₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

53
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 91-59-8 ]
C₂₇H₂₈ClN₂Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

54
[ 55589-47-4 ]
[ 52462-29-0 ]
[ 99-98-9 ]
C₂₅H₃₁ClN₃Ru⁽¹⁺⁾*Cl^(1-) [ No CAS ]

References: [1]Chemical Science,2017,vol. 8,p. 3641 - 3649.

55
[ 52462-29-0 ]
[ 2622-63-1 ]
chloro(η⁶-p-cymene)(1-methyl-2-phenyl-1H-benzo[d]imidazole-κC,N)ruthenium(II), [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium acetate; In dichloromethane; at 20℃; for 20h;Inert atmosphere; Schlenk technique;	Dichloromethane (10 mL) was added to dichloro(pcymene)ruthenium(II) dimer (0.16 mmol) in a round bottom flask. To this solution were added, L6 (0.33 mmol) followed by potassium acetate(0.38 mmol). The reaction mixturewas stirred at room temperature for 20 h. Then the solvent was evaporated and the residue leftbehind was dissolved in dichloromethane and the mixture wasfiltered. The filtratewas then added to large volume of diethyl etherresulting in a precipitate which was filtered and washed withdiethyl ether and dried. (90 mg, 60percent yield) 1H NMR (CDCl3,400 MHz): delta 0.80 (3H, d, J 6.8 Hz, isopropyl), 0.94 (3H, d,J 6.8 Hz, isopropyl), 2.08 (3H, s, methyl), 2.31 (1H, m, isopropyl),4.10 (3H, s, N-methyl), 5.14 (1H, d, J 5.9 Hz, cymene), 5.36 (1H, d,J 5.9 Hz cymene), 5.70 (1H, d, J 5.9 Hz, cymene), 5.84 (1H, d,J 5.9 Hz, cymene) 7.07 (1H, m, ArH), 7.21 (1H, m, ArH), 7.40 (3H, m,ArH), 7.80 (1H, m, ArH), 7.9 (1H, d, J 7.6 Hz, ArH), 8.33 (1H, d,J 7.6 Hz, ArH). 13C NMR (CDCl3, 100 MHz): delta 19.42, 22.36, 23.08,31.35, 32.41, 81.77, 82.17, 89.26, 89.77, 99.43, 101.55, 110.27, 117.49,122.89, 123.48, 123.61, 124.80,129.36, 134.62, 136.74, 140.99, 141.84,158.86, 183.66. Elemental analysis for C24H25Cl1N2Ru, calcd. (percent) C,60.31; H, 5.27; N, 5.86. Found: C, 60.16; H, 5.14; N, 5.90.

References: [1]Journal of Organometallic Chemistry,2018,vol. 866,p. 189 - 199.

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CAS No.: 52462-29-0

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CAS No.: 52462-29-0

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