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Imidazo[4,5-B]Pyridine
CAS: 273-21-2 | C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
273-21-2
Molecular Formula:
C6H5N3
Molecular Weight:
119.12699999999998 g/mol
Names and Synonyms:
Imidazo[4,5-B]Pyridine
1,3,4-Triaza-1H-indene
4-Aza-1H-benzimidazole
NSC 403091
4-Azabenzodiazole
7-Aza-1H-benzimidazole
4-Aza-3H-benzimidazole
1,3,4-Triaza-3H-indene
7-Azabenzimidazole
1-Deaza-9H-purine
3,4-Diazaindole
1-Deazapurine
4-Azabenzimidazole
Imidazo[4,5-b]pyridine
1H-Imidazo[4,5-b]pyridine
3H-Imidazo[4,5-b]pyridine
Identifiers:
SMILES:
c1cnc2[nH]cnc2c1
InChI:
InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9578999999999999 | RDKit |
| molecular_mass | 119.13 g/mol | Legacy Database |
| cas-canonical-smile | N1=CC=CC=2NC=NC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=GAMYYCRTACQSBR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149.5 °C None | Legacy Database |
| cas-name | Imidazo[4,5-b]pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.88870000000001 | RDKit |
