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Molecule
3-Amino-2-Pyrazinecarboxylic Acid
CAS: 5424-01-1 · C5H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5424-01-1
- Molecular Formula
- C5H5N3O2
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
5424-01-1
SMILES
Nc1nccnc1C(=O)O
InChI Key
ZAGZIOYVEIDDJA-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)
Names and Synonyms
- 3-Amino-2-Pyrazinecarboxylic Acid Systematic Name
- 2-Pyrazinecarboxylic acid, 3-amino- Synonym
- Pyrazinecarboxylic acid, 3-amino- Synonym
- Pyrazinoic acid, 3-amino- Synonym
- 3-Amino-2-pyrazinecarboxylic acid Synonym
- 3-Aminopyrazinecarboxylic acid Synonym
- 3-Aminopyrazine-2-carboxylic acid Synonym
- 2-Amino-3-carboxypyrazine Synonym
- 3-Amino-2-pyrazinoic acid Synonym
- 2-Aminopyrazine-3-carboxylic acid Synonym
- NSC 13148 Synonym
- NSC 225114 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.114 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZAGZIOYVEIDDJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C (decomp) | CAS Common Chemistry |
| Name | 3-Amino-2-pyrazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.10000000000001 Ų | RDKit |
| 89.1 Ų | RDKit | |
| 88.04 Ų | chempirical lib | |
| LogP | -0.24300000000000038 | RDKit |
| -0.243 | RDKit | |
| Molar Refractivity | 33.40369999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N3O2.
