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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 Weight:
139.114 g/mol
Names and Synonyms:
3-Amino-2-Pyrazinecarboxylic Acid
NSC 225114
NSC 13148
2-Aminopyrazine-3-carboxylic acid
3-Amino-2-pyrazinoic acid
2-Amino-3-carboxypyrazine
3-Aminopyrazine-2-carboxylic acid
3-Aminopyrazinecarboxylic acid
3-Amino-2-pyrazinecarboxylic acid
Pyrazinoic acid, 3-amino-
Pyrazinecarboxylic acid, 3-amino-
2-Pyrazinecarboxylic acid, 3-amino-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.114 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.10000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.24300000000000038 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC=CN=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ZAGZIOYVEIDDJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 209-210 °C (decomp) None | Legacy Database |
| cas-name | 3-Amino-2-pyrazinecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.40369999999999 | RDKit |
