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Molecule
6,8-Dibromoimidazo[1,2-A]Pyrazine
CAS: 63744-22-9 · C6H3Br2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63744-22-9
- Molecular Formula
- C6H3Br2N3
- Molecular Mass
- 276.92 g/mol
Identifiers
CAS Registry Number
63744-22-9
SMILES
Brc1cn2ccnc2c(Br)n1
InChI Key
UQCZZGIPIMJBCL-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br2N3/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H
Names and Synonyms
- 6,8-Dibromoimidazo[1,2-A]Pyrazine Systematic Name
- Imidazo[1,2-a]pyrazine, 6,8-dibromo- Synonym
- 6,8-Dibromoimidazo[1,2-a]pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.92 g/mol | CAS Common Chemistry |
| 276.91900000000004 g/mol | RDKit | |
| 276.919 g/mol | RDKit | |
| 277.927 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1N=C(Br)C2=NC=CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2N3/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UQCZZGIPIMJBCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,8-Dibromoimidazo[1,2-a]pyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 2.2542999999999997 | RDKit |
| 2.2543 | RDKit | |
| Molar Refractivity | 48.38700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.86937129600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 276.92 g/mol. Edit any field — others recompute live.
