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2-Pyrazinecarboxylic Acid, 5-Chloro-6-Methyl-, Methyl Ester
CAS: 77168-85-5 | C7H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77168-85-5
Molecular Formula:
C7H7ClN2O2
Molecular Mass:
186.60 g/mol
Names and Synonyms:
2-Pyrazinecarboxylic Acid, 5-Chloro-6-Methyl-, Methyl Ester
2-Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester
Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester
Methyl 5-chloro-6-methylpyrazine-2-carboxylate
Identifiers:
SMILES:
COC(=O)c1cnc(Cl)c(C)n1
InChI:
InChI=1S/C7H7ClN2O2/c1-4-6(8)9-3-5(10-4)7(11)12-2/h3H,1-2H3
Key Properties
Melting Point
40-43 °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 | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.019605144 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(C(Cl)=NC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O2/c1-4-6(8)9-3-5(10-4)7(11)12-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGNGFNQPYMKDDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-43 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 1.22502 | RDKit |
| Molar Refractivity | 43.11850000000001 | RDKit |
