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[ CAS No. 1365655-91-9 ] {[proInfo.proName]}

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Chemical Structure| 1365655-91-9
Chemical Structure| 1365655-91-9
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Product Citations

Product Citations

Christoff-Tempesta, Ty ; Cho, Yukio ; Kaser, Samuel J , et al. DOI: PubMed ID:

Abstract: The dynamic behavior of biological materials is central to their functionality, suggesting that interfacial dynamics could also mediate the activity of che_x005f_x0002_mical events at the surfaces of synthetic materials. Here, we investigate the influence of surface flexibility and hydration on heavy metal remediation by nanostructures self-assembled from small molecules that are decorated with surface-bound chelators in water. We find that incorporating short oli_x005f_x0002_go(ethylene glycol) spacers between the surface and interior domain of self-assembled nanostructures can drastically increase the conformational mobility of surface-bound lead-chelating moieties and promote interaction with surrounding water. In turn, we find the binding affinities of chelators tethered to the most flexible surfaces are more than ten times greater than the least flexible surfaces. Accordingly, nanostructures composed of amphiphiles that give rise to the most dynamic surfaces are capable of remediating thousands of liters of 50 ppb Pb2+-contaminated water with single grams of material. These findings establish interfacial dynamics as a critical design parameter for functional self-assembled nanostructures.

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Product Details of [ 1365655-91-9 ]

CAS No. :1365655-91-9 MDL No. :MFCD22056304
Formula : C12H23NO6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OZMXZVCAXAQCHJ-UHFFFAOYSA-N
M.W : 277.31 Pubchem ID :23591749
Synonyms :
Chemical Name :N-Boc-3-[2-(2-aminoethoxy)ethoxy]propionic Acid

Calculated chemistry of [ 1365655-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.25
TPSA : 94.09 ?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) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 0.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.85
Solubility : 39.2 mg/ml ; 0.141 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 6.04 mg/ml ; 0.0218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.11
Solubility : 2.13 mg/ml ; 0.00769 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.12

Safety of [ 1365655-91-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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