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Molecule
Polaprezinc
CAS: 107667-60-7 · C9H12N4O3Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107667-60-7
- Molecular Formula
- C9H12N4O3Zn
- Molecular Mass
- 289.61 g/mol
Identifiers
CAS Registry Number
107667-60-7
SMILES
NCCC(=O)[N-][C@@H](Cc1cnc[nH]1)C(=O)[O-].[Zn+2]
InChI Key
IGXZLYMCFZHNKW-FJXQXJEOSA-L
InChI
InChI=1S/C9H14N4O3.Zn/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);/q;+2/p-2/t7-;/m0./s1
Names and Synonyms
- Polaprezinc Common Name
- Zinc, [β-alanyl-κN-L-histidinato(2-)-κN,κO]- Synonym
- Zinc, [N-β-alanyl-L-histidinato(2-)-N,NN,Oα]- Synonym
- L-Histidine, N-β-alanyl-, zinc complex Synonym
- Z 103 Synonym
- Zinc L-carnosine Synonym
- Polaprezinc Synonym
- β-Alanyl-L-histidinato zinc Synonym
- Promac Synonym
- Promac (antiulcer agent) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.61 g/mol | CAS Common Chemistry |
| 293.632 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Zn+2]2[N-](C(=O)CC[NH2]2)C1CC3=CN=CN3 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O3.Zn/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);/q;+2/p-2/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IGXZLYMCFZHNKW-FJXQXJEOSA-L | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Polaprezinc | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.0 Ų | RDKit |
| LogP | -1.682699999999999 | RDKit |
| -1.6827 | RDKit | |
| Molar Refractivity | 53.12410000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 288.02008244399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 289.61 g/mol. Edit any field — others recompute live.
