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Molecule
2-Pyrazinecarboxylic Acid, 3-Amino-5,6-Dichloro-, Methyl Ester
CAS: 1458-18-0 · C6H5Cl2N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1458-18-0
- Molecular Formula
- C6H5Cl2N3O2
- Molecular Mass
- 222.03 g/mol
Identifiers
CAS Registry Number
1458-18-0
SMILES
COC(=O)c1nc(Cl)c(Cl)nc1N
InChI Key
USYMCUGEGUFUBI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)
Names and Synonyms
- 2-Pyrazinecarboxylic Acid, 3-Amino-5,6-Dichloro-, Methyl Ester Systematic Name
- 2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester Synonym
- Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester Synonym
- Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate Synonym
- 3-Amino-5,6-dichloropyrazine-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.03 g/mol | CAS Common Chemistry |
| 222.031 g/mol | RDKit | |
| 222.025 g/mol | chempirical lib | |
| 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 |
| 77.04 Ų | chempirical lib | |
| LogP | 1.1522 | RDKit |
| Molar Refractivity | 47.8039 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 220.97588176 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 222.03 g/mol. Edit any field — others recompute live.
