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| CAS No.: | 273-21-2 |
|---|---|
| Name: | 4-Azabenzimidazole |
| Article Data: | 46 |
| Molecular Structure: | |
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| Formula: | C6H5N3 |
| Molecular Weight: | 119.126 |
| Synonyms: | 1H-Imidazo[4,5-b]pyridine(7CI,8CI,9CI);Imidazo[4,5-b]pyridine (6CI);1,3,4-Triaza-1H-indene;1,3,4-Triaza-3H-indene;1-Deaza-9H-purine;1-Deazapurine;3,4-Diazaindole;4-Aza-1H-benzimidazole;4-Aza-3H-benzimidazole;4-Azabenzimidazole;4-Azabenzodiazole;7-Aza-1H-benzimidazole;7-Azabenzimidazole;NSC 403091; |
| EINECS: | 205-987-3 |
| Density: | 1.38g/cm3 |
| Melting Point: | 148-151 °C(lit.) |
| Boiling Point: | 1.348 g/cm3 |
| Flash Point: | 395.3 °C at 760 mmHg |
| Solubility: | 207.2 °C |
| Appearance: | yellow to light brown powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 41.57000 |
| LogP: | 0.95790 |
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Specification
The CAS register number of 4-Azabenzimidazole is 273-21-2. It also can be called as 3H-Imidazo[4,5-b]pyridine and the IUPAC name about this chemical is 1H-imidazo[4,5-b]pyridine. The molecular formula about this chemical is C6H5N3 and the molecular weight is 119.12. Classification code about this chemical is Drug / Therapeutic Agent. When you are using it, please avoid contact with skin and eyes.
Physical properties about 4-Azabenzimidazole are: (1)ACD/LogP: 0.30; (2)ACD/LogD (pH 5.5): -0.39; (3)ACD/LogD (pH 7.4): 0.28; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.03; (7)ACD/KOC (pH 7.4): 33.01; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 30.71Å2; (11)Index of Refraction: 1.715; (12)Molar Refractivity: 34.71 cm3; (13)Molar Volume: 88.3 cm3; (14)Polarizability: 13.76x10-24cm3; (15)Surface Tension: 73.9 dyne/cm; (16)Enthalpy of Vaporization: 62.02 kJ/mol; (17)Boiling Point: 395.3 °C at 760 mmHg; (18)Vapour Pressure: 4.24E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3-dihydro-imidazo[4,5-b]pyridine-2-thione. This reaction will need reagent 30percent aq. H2O2, AcOH. The reaction time is 1 min with reaction temperature of 25 ℃. The yield is about 87%.
Uses of 4-Azabenzimidazole: it can be used to produce Imidazo[4,5-b]pyridine 4-Oxide. This reaction will need reagent m-Chloroperbenzoic acid and solvent acetic acid with reaction time of 1 hours. The yield is about 95%.
You can still convert the following datas into molecular structure:
(1)SMILES: n1cccc2c1ncn2
(2)InChI: InChI=1/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
(3)InChIKey: GAMYYCRTACQSBR-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
(5)Std. InChIKey: GAMYYCRTACQSBR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 200mg/kg (200mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963. |