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3-Amino-6-Bromo-2-Pyrazinecarboxylic Acid
CAS: 486424-37-7 | C5H4BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
486424-37-7
Molecular Formula:
C5H4BrN3O2
Molecular Mass:
218.01 g/mol
Names and Synonyms:
3-Amino-6-Bromo-2-Pyrazinecarboxylic Acid
2-Pyrazinecarboxylic acid, 3-amino-6-bromo-
Pyrazinecarboxylic acid, 3-amino-6-bromo-
3-Amino-6-bromo-2-pyrazinecarboxylic acid
3-Amino-6-bromopyrazine-2-carboxylic acid
2-Amino-5-bromopyrazine-3-carboxylic acid
Identifiers:
SMILES:
Nc1ncc(Br)nc1C(=O)O
InChI:
InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
Key Properties
Melting Point
185-186 °C (decomp) @ Solvent: Water
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 | 218.01 g/mol | CAS Common Chemistry |
| 216.948688468 g/mol | RDKit | |
| 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 |
| LogP | 0.5195000000000001 | RDKit |
| Molar Refractivity | 41.10369999999999 | RDKit |
