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2-Pyrazinecarboxylic Acid, 5-Amino-, Ethyl Ester
CAS: 54013-06-8 | C7H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54013-06-8
Molecular Formula:
C7H9N3O2
Molecular Mass:
167.17 g/mol
Names and Synonyms:
2-Pyrazinecarboxylic Acid, 5-Amino-, Ethyl Ester
2-Pyrazinecarboxylic acid, 5-amino-, ethyl ester
Pyrazinecarboxylic acid, 5-amino-, ethyl ester
5-Aminopyrazine-2-carboxylic acid ethyl ester
Ethyl 5-aminopyrazine-2-carboxylate
2-Amino-5-ethoxycarbonylpyrazine
Identifiers:
SMILES:
CCOC(=O)c1cnc(N)cn1
InChI:
InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3,(H2,8,10)
Key Properties
Melting Point
174-175 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.17 g/mol | CAS Common Chemistry |
| 167.16799999999998 g/mol | RDKit | |
| 167.069476528 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 |
| LogP | 0.23550000000000015 | RDKit |
| Molar Refractivity | 42.40090000000001 | RDKit |
