4-Azabenzimidazole supplier

Name
4-Azabenzimidazole
EINECS 205-987-3
CAS No. 273-21-2
Article Data46
CAS DataBase
Density 1.38g/cm3
Solubility 207.2 °C
Melting Point 148-151 °C(lit.)
Formula C₆H₅N₃
Boiling Point 1.348 g/cm³
Molecular Weight 119.126
Flash Point 395.3 °C at 760 mmHg
Transport Information
Appearance yellow to light brown powder
Safety 24/25
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
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;
PSA 41.57000
LogP 0.95790

4-Azabenzimidazole 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.

Product Name

4-Azabenzimidazole

4-Azabenzimidazole Specification

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