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Molecule
Imidazo[4,5-B]Pyridine
CAS: 273-21-2 · C6H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 273-21-2
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
273-21-2
SMILES
c1cnc2[nH]cnc2c1
InChI Key
GAMYYCRTACQSBR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
Names and Synonyms
- Imidazo[4,5-B]Pyridine Systematic Name
- 3H-Imidazo[4,5-b]pyridine Synonym
- 1H-Imidazo[4,5-b]pyridine Synonym
- Imidazo[4,5-b]pyridine Synonym
- 4-Azabenzimidazole Synonym
- 1-Deazapurine Synonym
- 3,4-Diazaindole Synonym
- 1-Deaza-9H-purine Synonym
- 7-Azabenzimidazole Synonym
- 1,3,4-Triaza-3H-indene Synonym
- 4-Aza-3H-benzimidazole Synonym
- 7-Aza-1H-benzimidazole Synonym
- 4-Azabenzodiazole Synonym
- NSC 403091 Synonym
- 4-Aza-1H-benzimidazole Synonym
- 1,3,4-Triaza-1H-indene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.12699999999998 g/mol | RDKit | |
| 119.127 g/mol | RDKit | |
| 120.135 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=CC=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GAMYYCRTACQSBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5 °C | CAS Common Chemistry |
| Name | Imidazo[4,5-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9578999999999999 | RDKit |
| 0.9579 | RDKit | |
| Molar Refractivity | 33.88870000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 119.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3.
