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Pyrazinoic Acid
CAS: 98-97-5 | C5H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-97-5
Molecular Formula:
C5H4N2O2
Molecular Weight:
124.09899999999999 g/mol
Names and Synonyms:
Pyrazinoic Acid
Pyrazinoic acid
1,4-Diazinecarboxylic acid
Pyrazinecarboxylic acid
2-Pyrazinecarboxylic acid
NSC 27192
NSC 13146
2-Carboxypyrazine
Pyrazinic acid
2-Pyrazinoic acid
Identifiers:
SMILES:
O=C(O)c1cnccn1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
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 | 124.09899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 63.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1747999999999999 | RDKit |
| molecular_mass | 124.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrazinoic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC=CN=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225 °C (decomp) None | Legacy Database |
| cas-name | 2-Pyrazinecarboxylic acid None | Legacy Database |
| wikipedia-name | Pyrazinoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.9913 | RDKit |
