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Pyroglutamic Acid
CAS: 149-87-1 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149-87-1
Molecular Formula:
C5H7NO3
Molecular Weight:
129.115 g/mol
Names and Synonyms:
Pyroglutamic Acid
NSC 40887
5-Oxopyrrolidine-2-carboxylic acid
(±)-2-Pyrrolidone-5-carboxylic acid
DL-2-Pyrrolidone-5-carboxylic acid
DL-2-Pyrrolidinone-5-carboxylic acid
DL-Pyroglutamic acid
(±)-Pyroglutamic acid
5-Oxo-DL-proline
DL-Pyroglutamate
DL-Pyrrolidonecarboxylic acid
5-Oxoproline
DL-Proline, 5-oxo-
Proline, 5-oxo-, DL-
Proline, 5-oxo-
Identifiers:
SMILES:
O=C(O)C1CCC(O)=N1
InChI:
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.18990000000000012 | RDKit |
| molecular_mass | 129.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyroglutamic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C1NC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 181-183 °C None | Legacy Database |
| cas-name | DL-Pyrrolidonecarboxylic acid None | Legacy Database |
| wikipedia-name | Pyroglutamic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.72159999999999 | RDKit |
