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NSC 32337
CAS: 6164-79-0 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6164-79-0
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.12599999999998 g/mol
Names and Synonyms:
NSC 32337
Methyl 2-Pyrazinecarboxylate
2-Pyrazinecarboxylic acid, methyl ester
Pyrazinecarboxylic acid, methyl ester
Pyrazinoic acid methyl ester
Methyl 2-pyrazinecarboxylate
Pyrazine-2-carboxylic acid, methyl ester
Methyl pyrazinoate
Methyl pyrazinecarboxylate
2-Methoxycarbonylpyrazine
Identifiers:
SMILES:
COC(=O)c1cnccn1
InChI:
InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
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(OC)C1=NC=CN=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TWIIRMSFZNYMQE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59 °C None | Legacy Database |
| cas-name | Methyl 2-pyrazinecarboxylate None | Legacy Database |
| LogP | 0.2631999999999999 | 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 | 4 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 52.08 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.3715 | RDKit |
