Interaction Scheme
Molecule
4-Methylbenzylamine
c = 785.0 µM
Host
CB6
c = 6956.0 µM
Indicator
1,6-Hexanediamine
c = 7440.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 561.8 | ± 40.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 21.7 °C | ||
| kin= | 0.597 | ± 0.008 | M-1s-1 |
| kout= | 0.001062655749377 | ± 1.0e-05 | s-1 |
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -15.52 | ± 0.17 | -3.71 | ± 0.04 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | |||
| Assay Type: | Competitive Binding Assay | |||
| Technique: | Absorbance | |||
| 𝛌abs | = | 270.7 nm | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | Formic acid | 50.0 % |
| water | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
W. L. Mock, N. Y. Shih, SupraBank 2025, Structure and selectivity in host-guest complexes of cucurbituril (dataset). https://doi.org/10.34804/supra.20210928334 |
| Link: | https://doi.org/10.34804/supra.20210928334 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
W. L. Mock, N. Y. Shih, J. Org. Chem. 1986, 51, 4440–4446. |
| Link: | https://doi.org/10.1021/jo00373a018 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Methylbenzylamine (0.0355998576005696 M) and CB6 (0 — 0.0711997152011392 M).
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