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Sodium Pyroglutamate
CAS: 28874-51-3 | C5H7NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28874-51-3
Molecular Formula:
C5H7NNaO3
Molecular Weight:
152.10500000000002 g/mol
Names and Synonyms:
Sodium Pyroglutamate
Ajidew NL 50
NL 50
Monosodium L-pyroglutamate
Prodew 300
PDSI 101
Sodium pyroglutamate
Sodium pidolate
Sodium L-pyrrolidonecarboxylate
Sodium pyrrolidone-5-carboxylate
2-Pyrrolidone-5-carboxylic acid sodium salt
Sodium L-pyroglutamate
Sodium 2-pyrrolidone-5-carboxylate
5-Carboxy-2-pyrrolidone sodium salt
Sodium 2-oxo-5-pyrrolidinecarboxylate
Sodium 2-pyrrolidinone-5-carboxylate
2-Pyrrolidinone-5-carboxylic acid sodium salt
L-Proline, 5-oxo-, monosodium salt
Proline, 5-oxo-, monosodium salt, L-
L-Proline, 5-oxo-, sodium salt (1:1)
Identifiers:
SMILES:
O=C(O)[C@@H]1CCC(O)=N1.[Na]
InChI:
InChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/t3-;/m0./s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.11 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C1NC(C(=O)O)CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/t3-;/m0./s1 | Legacy Database | |
| cas-inchi-key | InChIKey=XCNILYKGVJTUMZ-DFWYDOINSA-N | Legacy Database | |
| cas-melting-point | 42 °C | Legacy Database | |
| cas-name | Sodium pyroglutamate | Legacy Database | |
| LogP | -0.1908999999999999 | RDKit | |
| Molecular | Molecular Weight | 152.10500000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.032362364 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 69.89 Ų | RDKit |
| Molar | Molar Refractivity | 36.4756 | RDKit |
