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Molecule
Methyl 3,5-Diamino-6-Chloropyrazine-2-Carboxylate
CAS: 1458-01-1 · C6H7ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1458-01-1
- Molecular Formula
- C6H7ClN4O2
- Molecular Mass
- 202.60 g/mol
Identifiers
CAS Registry Number
1458-01-1
SMILES
COC(=O)c1nc(Cl)c(N)nc1N
InChI Key
KOOBYHRLTYIPTH-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)
Names and Synonyms
- Methyl 3,5-Diamino-6-Chloropyrazine-2-Carboxylate Systematic Name
- 2-Pyrazinecarboxylic acid, 3,5-diamino-6-chloro-, methyl ester Synonym
- Pyrazinecarboxylic acid, 3,5-diamino-6-chloro-, methyl ester Synonym
- Methyl 3,5-diamino-6-chloropyrazinecarboxylate Synonym
- 3,5-Diamino-6-chloropyrazine-2-carboxylic acid methyl ester Synonym
- Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.60 g/mol | CAS Common Chemistry |
| 202.601 g/mol | RDKit | |
| 202.598 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NC(Cl)=C(N=C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KOOBYHRLTYIPTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.11999999999999 Ų | RDKit |
| 104.12 Ų | RDKit | |
| 103.06 Ų | chempirical lib | |
| LogP | 0.08100000000000013 | RDKit |
| 0.081 | RDKit | |
| Molar Refractivity | 47.20629999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 202.025753144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 202.60 g/mol. Edit any field — others recompute live.
