Back to Search
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 Mass:
129.12 g/mol
Names and Synonyms:
Pyroglutamic Acid
Proline, 5-oxo-
Proline, 5-oxo-, DL-
DL-Proline, 5-oxo-
5-Oxoproline
DL-Pyrrolidonecarboxylic acid
DL-Pyroglutamate
5-Oxo-DL-proline
(±)-Pyroglutamic acid
DL-Pyroglutamic acid
DL-2-Pyrrolidinone-5-carboxylic acid
DL-2-Pyrrolidone-5-carboxylic acid
(±)-2-Pyrrolidone-5-carboxylic acid
5-Oxopyrrolidine-2-carboxylic acid
NSC 40887
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)
Key Properties
Melting Point
181-183 °C
CAS Common Chemistry
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 | 129.12 g/mol | CAS Common Chemistry |
| 129.115 g/mol | RDKit | |
| 129.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyroglutamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1NC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | DL-Pyrrolidonecarboxylic acid | CAS Common Chemistry |
| Pyroglutamic acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.18990000000000012 | RDKit |
| Molar Refractivity | 30.72159999999999 | RDKit |
