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Molecule
3-Amino-6-Bromo-2-Pyrazinecarboxylic Acid
CAS: 486424-37-7 · C5H4BrN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486424-37-7
- Molecular Formula
- C5H4BrN3O2
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
486424-37-7
SMILES
Nc1ncc(Br)nc1C(=O)O
InChI Key
MTNAQEKMSVDTAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
Names and Synonyms
- 3-Amino-6-Bromo-2-Pyrazinecarboxylic Acid Synonym
- 2-Pyrazinecarboxylic acid, 3-amino-6-bromo- Synonym
- Pyrazinecarboxylic acid, 3-amino-6-bromo- Synonym
- 3-Amino-6-bromo-2-pyrazinecarboxylic acid Synonym
- 3-Amino-6-bromopyrazine-2-carboxylic acid Synonym
- 2-Amino-5-bromopyrazine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC(Br)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MTNAQEKMSVDTAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Amino-6-bromo-2-pyrazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.10000000000001 Ų | RDKit |
| 89.1 Ų | RDKit | |
| 88.04 Ų | chempirical lib | |
| LogP | 0.5195000000000001 | RDKit |
| 0.5195 | RDKit | |
| Molar Refractivity | 41.10369999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.948688468 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 = 218.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrN3O2.
