Back to Search
Zinc Pca
CAS: 15454-75-8 | C10H12N2O6Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15454-75-8
Molecular Formula:
C10H12N2O6Zn
Molecular Mass:
321.60 g/mol
Names and Synonyms:
Zinc Pca
Zinc, bis(5-oxo-L-prolinato-κN1,κO2)-, (T-4)-
Zinc, bis(5-oxo-L-prolinato)-
Zinc, bis(5-oxo-L-prolinato-N1,O2)-, (T-4)-
Zinc, bis(5-oxoprolinato)-
L-Proline, 5-oxo-, zinc complex
(T-4)-Bis(5-oxo-L-prolinato-κN1,κO2)zinc
Proline, 5-oxo-, zinc salt (2:1), L-
L-Proline, 5-oxo-, zinc salt (2:1)
Zinc L-pyroglutamate
Zinc pidolate
Zinc pyroglutamate
Zincidone
Zinc PCA
Zinc pyrrolidonecarboxylate
Ajidew ZN 100
Identifiers:
SMILES:
O=C(O)C1CCC(O)=N1.O=C([O-])C1CCC([O-])=N1.[Zn+2]
InChI:
InChI=1S/2C5H7NO3.Zn/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.60 g/mol | CAS Common Chemistry |
| 321.6039999999999 g/mol | RDKit | |
| 319.998678304 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Zn+2]2([O-]C(=O)C3CCC(=O)[NH]32)[NH]4C(=O)CCC14 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H7NO3.Zn/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWVLYQRCCIEOPF-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Zinc PCA | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 145.44 Ų | RDKit |
| LogP | -2.1550999999999982 | RDKit |
| Molar Refractivity | 56.185600000000015 | RDKit |
