Interaction Scheme

Molecule

Untitled
K+

Host

2 hydroxy 3 %281 4 7 10 tetraoxa 13 azacyclopentadecan 13 ylmethyl%29 5 bromobenzaldehyde oxime
2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopenta...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1258.93 ± 145.26 M-1
Kd =
logKa = 3.1 ± 0.05
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.69 ± 0.29 -4.23 ± 0.07
ΔH = -19.0 ± 0.5 -4.54 ± 0.12
-TΔS = 1.31 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = -4.4 -1.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent methanol
Please find here information about the dataset this interaction is part of.
Citation:

A. V. Bordunov, J. S. Bradshaw, V. N. Pastushok, X. X. Zhang, X. Kou, N. Kent Dalley, Z. Yang, P. B. Savage, R. M. Izatt, SupraBank 2024, Azacrown ethers containing oximic and Schiff base sidearms - potential heteronuclear metal ion receptors (dataset). https://doi.org/10.34804/supra.20210928115

Link: https://doi.org/10.34804/supra.20210928115
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. V. Bordunov, J. S. Bradshaw, V. N. Pastushok, X. X. Zhang, X. Kou, N. Kent Dalley, Z. Yang, P. B. Savage, R. M. Izatt, Tetrahedron 1997, 53, 17595–17606.

Link: https://doi.org/10.1016/S0040-4020(97)10229-0
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of K+ (0.01588650679545328 M) and 2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylmethyl)-5-bromobenzaldehyde oxime (0 — 0.03177301359090656 M).