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Molecule
5-Hydroxypyrazine-2-Carboxylic Acid
CAS: 34604-60-9 · C5H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34604-60-9
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
34604-60-9
SMILES
O=C(O)c1c[nH]c(=O)cn1
InChI Key
CGQFCIHUUCMACC-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
Names and Synonyms
- 5-Hydroxypyrazine-2-Carboxylic Acid Synonym
- 5-Hydroxypyrazine-2-carboxylic acid Synonym
- 2-Pyrazinecarboxylic acid, 4,5-dihydro-5-oxo- Synonym
- Pyrazinecarboxylic acid, 4,5-dihydro-5-oxo- Synonym
- Pyrazinecarboxylic acid, 5-hydroxy- Synonym
- 4,5-Dihydro-5-oxo-2-pyrazinecarboxylic acid Synonym
- 5-Hydroxypyrazinoic acid Synonym
- 5-Oxo-4,5-dihydropyrazine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=CC(=O)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CGQFCIHUUCMACC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | 5-Hydroxypyrazine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.05 Ų | RDKit |
| 78.73 Ų | chempirical lib | |
| LogP | -0.5319 | RDKit |
| Molar Refractivity | 31.816999999999997 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
