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5-Methyl-2-Pyrazinecarboxylic Acid
CAS: 5521-55-1 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5521-55-1
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.12599999999998 g/mol
Names and Synonyms:
5-Methyl-2-Pyrazinecarboxylic Acid
5-Methylpyrazine carboxylic acid
5-Methyl-2-pyrazinoic acid
2-Methylpyrazine-5-carboxylic acid
5-Methyl-2-pyrazinecarboxylic acid
Pyrazinecarboxylic acid, 5-methyl-
2-Pyrazinecarboxylic acid, 5-methyl-
Identifiers:
SMILES:
Cc1cnc(C(=O)O)cn1
InChI:
InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC=C(N=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=RBYJWCRKFLGNDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 164-165 °C None | Legacy Database |
| cas-name | 5-Methyl-2-pyrazinecarboxylic acid None | Legacy Database |
| LogP | 0.4832199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.7283 | RDKit |
