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[ CAS No. 56826-69-8 ] {[proInfo.proName]}

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Chemical Structure| 56826-69-8
Chemical Structure| 56826-69-8
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Xiaobin Zhang ; Sara L. Adelman ; Brian T. Arko , et al. DOI: PubMed ID:

Abstract: Advancing the field of chemical separations is important for nearly every area of science and technology. Some of the most challenging separations are associated with the americium ion Am(III) for its extraction in the nuclear fuel cycle, 241Am production for industrial usage, and environmental cleanup efforts. Herein, we study a series of extractants, using first-principle calculations, to identify the electronic properties that preferentially influence Am(III) binding in separations. As the most used extractant family and because it affords a high degree of functionalization, the polypyridyl family of extractants is chosen to study the effects of the planarity of the structure, preorganization of coordinating atoms, and substitution of various functional groups. The actinyl ions are used as a structurally simplified surrogate model to quickly screen the most promising candidates that can separate these metal ions. The down-selected extractants are then tested for the Am(III)/Eu(III) system. Our results show that π interactions, especially those between the central terpyridine ring and Am(III), play a crucial role in separation. Adding an electron-donating group onto the terpyridine backbone increases the binding energies to Am(III) and stabilizes Am?terpyridine coordination. Increasing the planarity of the extractant increases the binding strength as well, although this effect is found to be rather weak. Preorganizing the coordinating atoms of an extractant to their binding configuration as in the bound metal complex speeds up the binding process and significantly improves the kinetics of the separation process. This conclusion is validated by the synthesized 1,2-dihydrodipyrido[4,3-b;5,6-b]acridine (13) extractant, a preorganized derivative of the terpyridine extractant, which we experimentally showed was four times more effective than terpyridine at separating Am3+ from Eu3+ (SFAm/Eu ～ 23 ± 1).

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Product Details of [ 56826-69-8 ]

CAS No. :56826-69-8 MDL No. :MFCD03839916
Formula : C9H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :JIAKIQWNYAZUJD-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :11744777
Synonyms :

Calculated chemistry of [ 56826-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.09
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.58 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 4.45 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.147 mg/ml ; 0.000998 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 56826-69-8 ]

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

Application In Synthesis of [ 56826-69-8 ]

* 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 [ 56826-69-8 ]

[ 56826-69-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56826-69-8 ]
  • [ 78364-55-3 ]
  • (E)-2-(2-(6,7-dihydroquinolin-8(5H)-ylidene)hydrazinyl)-6-fluorobenzo[d]thiazole [ No CAS ]
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