Back to Search
6-Bromo-3H-Imidazo[4,5-B]Pyridine
CAS: 28279-49-4 | C6H4BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28279-49-4
Molecular Formula:
C6H4BrN3
Molecular Mass:
198.02 g/mol
Names and Synonyms:
6-Bromo-3H-Imidazo[4,5-B]Pyridine
3H-Imidazo[4,5-b]pyridine, 6-bromo-
1H-Imidazo[4,5-b]pyridine, 6-bromo-
Imidazo[4,5-b]pyridine, 6-bromo-
6-Bromo-3H-imidazo[4,5-b]pyridine
6-Bromo-4-azabenzimidazole
6-Bromo-1H-imidazo[4,5-b]pyridine
Identifiers:
SMILES:
Brc1cnc2[nH]cnc2c1
InChI:
InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
Key Properties
Melting Point
227-228 °C @ 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 | 198.02 g/mol | CAS Common Chemistry |
| 198.02300000000002 g/mol | RDKit | |
| 196.958859228 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.58870000000001 | RDKit |
