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[ CAS No. 4479-74-7 ] {[proInfo.proName]}

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Chemical Structure| 4479-74-7
Chemical Structure| 4479-74-7
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Product Citations

Pedro O. Abate ; Virginia M. Juárezab ; Luis M. Baraldo DOI:

Abstract: We have prepared two trimetallic complexes [{Ru(bda)(DMSO)(μ-CN)}2Ru(L)4] (with bda = 2,2′-bipyridine-6,6′-dicarboxylate) where two {Ru(bda)} centers are bridged by a cyanide complex of the trans-Ru(L)4CN2 family (with L = pyridine and 4-tert-butylpyridine). The complex [{Ru(bda)(DMSO)(μ-CN)}2Ru(py)4] is fully soluble in aqueous solution and is a catalyst for the oxidation of water both chemically, using Ce(IV) at pH = 1 as the terminal oxidant, and electrochemically. Both reactions are first order in the complex and the resting state of the catalyst is the [RuVRuIII(py)4RuIV]2+ redox state. Electrochemical and spectroelectrochemical studies together with (TD)DFT calculations show that the coupling between the Ru(bda) fragments for the [RuIIIRuII(py)4RuIII]2+ and [RuIVRuII(py)4RuIV]2+ redox states is very weak, but significant for the [RuVRuII(py)4RuIV]2+ ion due to the orientation of the orbitals involved. This coupling affects the reactivity of the [RuVRuII(py)4RuIV]2+ redox state, making it a much slower catalyst towards the water oxidation reaction than [RuVRuIII(py)4RuIV]2+.

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Product Details of [ 4479-74-7 ]

CAS No. :4479-74-7 MDL No. :MFCD11042476
Formula : C12H8N2O4 Boiling Point : -
Linear Structure Formula :HOOC(C5H3N)(C5H3N)COOH InChI Key :DASAXWLMIWDYLQ-UHFFFAOYSA-N
M.W : 244.20 Pubchem ID :9959961
Synonyms :

Calculated chemistry of [ 4479-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.39
TPSA : 100.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.96 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.304 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.292 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 4479-74-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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