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Molecule
6-Bromo-3H-Imidazo[4,5-B]Pyridine
CAS: 28279-49-4 · C6H4BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28279-49-4
- Molecular Formula
- C6H4BrN3
- Molecular Mass
- 198.02 g/mol
Identifiers
CAS Registry Number
28279-49-4
SMILES
Brc1cnc2[nH]cnc2c1
InChI Key
XPHWCAKVRKUXLK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
Names and Synonyms
- 6-Bromo-3H-Imidazo[4,5-B]Pyridine Systematic Name
- 3H-Imidazo[4,5-b]pyridine, 6-bromo- Synonym
- 1H-Imidazo[4,5-b]pyridine, 6-bromo- Synonym
- Imidazo[4,5-b]pyridine, 6-bromo- Synonym
- 6-Bromo-3H-imidazo[4,5-b]pyridine Synonym
- 6-Bromo-4-azabenzimidazole Synonym
- 6-Bromo-1H-imidazo[4,5-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.02300000000002 g/mol | RDKit | |
| 198.023 g/mol | RDKit | |
| 199.031 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC=2N=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XPHWCAKVRKUXLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Bromo-3H-imidazo[4,5-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.7203999999999995 | RDKit |
| 1.7204 | RDKit | |
| Molar Refractivity | 41.58870000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.958859228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Related
Related molecules
Other compounds with formula C6H4BrN3.
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6-Amino-5-Bromo-3-Pyridinecarbonitrile
CAS 477871-32-2
1H-Pyrazolo[4,3-c]pyridine, 3-bromo-
CAS 633328-88-8
Imidazo[1,2-a]pyrimidine, 6-bromo-
CAS 865156-68-9
