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3-Amino-2-Pyrazinecarboxylic Acid
CAS: 5424-01-1 | C5H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5424-01-1
Molecular Formula:
C5H5N3O2
Molecular Mass:
139.11 g/mol
Names and Synonyms:
3-Amino-2-Pyrazinecarboxylic Acid
2-Pyrazinecarboxylic acid, 3-amino-
Pyrazinecarboxylic acid, 3-amino-
Pyrazinoic acid, 3-amino-
3-Amino-2-pyrazinecarboxylic acid
3-Aminopyrazinecarboxylic acid
3-Aminopyrazine-2-carboxylic acid
2-Amino-3-carboxypyrazine
3-Amino-2-pyrazinoic acid
2-Aminopyrazine-3-carboxylic acid
NSC 13148
NSC 225114
Identifiers:
SMILES:
Nc1nccnc1C(=O)O
InChI:
InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)
Key Properties
Melting Point
209-210 °C (decomp)
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 | 139.11 g/mol | CAS Common Chemistry |
| 139.114 g/mol | RDKit | |
| 139.0381764 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 |
| LogP | -0.24300000000000038 | RDKit |
| Molar Refractivity | 33.40369999999999 | RDKit |
