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Molecule
2-Pyrazinecarboxylic Acid, 5-Amino-, Ethyl Ester
CAS: 54013-06-8 · C7H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54013-06-8
- Molecular Formula
- C7H9N3O2
- Molecular Mass
- 167.17 g/mol
Identifiers
CAS Registry Number
54013-06-8
SMILES
CCOC(=O)c1cnc(N)cn1
InChI Key
BLPDHDYKCBRILY-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3,(H2,8,10)
Names and Synonyms
- 2-Pyrazinecarboxylic Acid, 5-Amino-, Ethyl Ester Systematic Name
- 2-Pyrazinecarboxylic acid, 5-amino-, ethyl ester Synonym
- Pyrazinecarboxylic acid, 5-amino-, ethyl ester Synonym
- 5-Aminopyrazine-2-carboxylic acid ethyl ester Synonym
- Ethyl 5-aminopyrazine-2-carboxylate Synonym
- 2-Amino-5-ethoxycarbonylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.17 g/mol | CAS Common Chemistry |
| 167.16799999999998 g/mol | RDKit | |
| 167.168 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=CC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BLPDHDYKCBRILY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid, 5-amino-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.1 Ų | RDKit |
| 77.04 Ų | chempirical lib | |
| LogP | 0.23550000000000015 | RDKit |
| 0.2355 | RDKit | |
| Molar Refractivity | 42.40090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 167.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 167.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N3O2.
