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2-Pyrazinecarboxylic Acid, 3-Amino-5,6-Dichloro-, Methyl Ester
CAS: 1458-18-0 | C6H5Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1458-18-0
Molecular Formula:
C6H5Cl2N3O2
Molecular Mass:
222.03 g/mol
Names and Synonyms:
2-Pyrazinecarboxylic Acid, 3-Amino-5,6-Dichloro-, Methyl Ester
2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester
Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester
Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
3-Amino-5,6-dichloropyrazine-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1nc(Cl)c(Cl)nc1N
InChI:
InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)
Key Properties
Melting Point
233-234 °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 | 222.03 g/mol | CAS Common Chemistry |
| 222.031 g/mol | RDKit | |
| 220.97588176 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC(Cl)=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=USYMCUGEGUFUBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 |
| LogP | 1.1522 | RDKit |
| Molar Refractivity | 47.8039 | RDKit |
