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Molecule
2-Pyrazinecarboxylic Acid, 3-Amino-, Methyl Ester
CAS: 16298-03-6 · C6H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16298-03-6
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
16298-03-6
SMILES
COC(=O)c1nccnc1N
InChI Key
INCSQLZZXBPATR-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
Names and Synonyms
- 2-Pyrazinecarboxylic Acid, 3-Amino-, Methyl Ester Synonym
- 2-Pyrazinecarboxylic acid, 3-amino-, methyl ester Synonym
- Pyrazinecarboxylic acid, 3-amino-, methyl ester Synonym
- Pyrazinoic acid, 3-amino-, methyl ester Synonym
- 2-Amino-3-(methoxycarbonyl)pyrazine Synonym
- Methyl 3-aminopyrazinecarboxylate Synonym
- Methyl 3-aminopyrazine-2-carboxylate Synonym
- 3-Aminopyrazine-2-carboxylic acid methyl ester Synonym
- Methyl 2-aminopyrazine-3-carboxylate Synonym
- NSC 123649 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.141 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=INCSQLZZXBPATR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid, 3-amino-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.1 Ų | RDKit |
| 77.04 Ų | chempirical lib | |
| LogP | -0.15459999999999996 | RDKit |
| -0.1546 | RDKit | |
| Molar Refractivity | 37.7839 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 153.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O2.
