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Molecule
Pyroglutamic Acid
CAS: 149-87-1 · C5H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149-87-1
- Molecular Formula
- C5H7NO3
- Molecular Mass
- 129.12 g/mol
Identifiers
CAS Registry Number
149-87-1
SMILES
O=C(O)C1CCC(O)=N1
InChI Key
ODHCTXKNWHHXJC-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
Names and Synonyms
- Pyroglutamic Acid Common Name
- Proline, 5-oxo- Synonym
- Proline, 5-oxo-, DL- Synonym
- DL-Proline, 5-oxo- Synonym
- 5-Oxoproline Synonym
- DL-Pyrrolidonecarboxylic acid Synonym
- DL-Pyroglutamate Synonym
- 5-Oxo-DL-proline Synonym
- (±)-Pyroglutamic acid Synonym
- DL-Pyroglutamic acid Synonym
- DL-2-Pyrrolidinone-5-carboxylic acid Synonym
- DL-2-Pyrrolidone-5-carboxylic acid Synonym
- (±)-2-Pyrrolidone-5-carboxylic acid Synonym
- 5-Oxopyrrolidine-2-carboxylic acid Synonym
- NSC 40887 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.12 g/mol | CAS Common Chemistry |
| 129.115 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 |
| 0.1899 | RDKit | |
| Molar Refractivity | 30.72159999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 129.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 129.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO3.
