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2-Pyrazinecarboxylic Acid, 3-Amino-, Methyl Ester
CAS: 16298-03-6 | C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16298-03-6
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.141 g/mol
Names and Synonyms:
2-Pyrazinecarboxylic Acid, 3-Amino-, Methyl Ester
2-Pyrazinecarboxylic acid, 3-amino-, methyl ester
Pyrazinecarboxylic acid, 3-amino-, methyl ester
Pyrazinoic acid, 3-amino-, methyl ester
2-Amino-3-(methoxycarbonyl)pyrazine
Methyl 3-aminopyrazinecarboxylate
Methyl 3-aminopyrazine-2-carboxylate
3-Aminopyrazine-2-carboxylic acid methyl ester
Methyl 2-aminopyrazine-3-carboxylate
NSC 123649
Identifiers:
SMILES:
COC(=O)c1nccnc1N
InChI:
InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.141 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.053826464 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 78.1 Ų | RDKit |
| Physical Properties | LogP | -0.15459999999999996 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(OC)C1=NC=CN=C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9) | Legacy Database | |
| cas-inchi-key | InChIKey=INCSQLZZXBPATR-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 172 °C | Legacy Database | |
| cas-name | 2-Pyrazinecarboxylic acid, 3-amino-, methyl ester | Legacy Database | |
| Molar | Molar Refractivity | 37.7839 | RDKit |
