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4,5,6,7-tetrabromo-2-azabenzimidazole

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Name

4,5,6,7-tetrabromo-2-azabenzimidazole

EINECS N/A
CAS No. 17374-26-4 Density 2.84 g/cm3
PSA 41.57000 LogP 4.00790
Solubility DMSO: 28 mg/mL Melting Point 262-266°C
Formula C6HBr4N3 Boiling Point 490.5 °C at 760 mmHg
Molecular Weight 434.71 Flash Point 250.5 °C
Transport Information N/A Appearance Crystalline Solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 17374-26-4 (4,5,6,7-TETRABROMOBENZOTRIAZOLE) Hazard Symbols N/A
Synonyms

Benzotriazole,4,5,6,7-tetrabromo- (6CI,7CI);4,5,6,7-Tetrabromo-1H-benzotriazole;4,5,6,7-Tetrabromobenzotriazole;NSC 231634;TBB (enzyme inhibitor);

Article Data 5

4,5,6,7-tetrabromo-2-azabenzimidazole Specification

The 4,5,6,7-tetrabromo-2-azabenzimidazole, with CAS registry number 17374-26-4, belongs to the following product categories: (1)Protein Kinase Inhibitors and Activators; (2)Protein Kinase. It has the systematic name of 4,5,6,7-tetrabromo-2H-benzotriazole. This chemical is a kind of crystalline solid. It should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C6HBr4N3.

Physical properties of 4,5,6,7-tetrabromo-2-azabenzimidazole: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 115.89; (6)ACD/BCF (pH 7.4): 6.17; (7)ACD/KOC (pH 5.5): 721.09; (8)ACD/KOC (pH 7.4): 38.41; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.8; (14)Molar Refractivity: 65.47 cm3; (15)Molar Volume: 153 cm3; (16)Polarizability: 25.95×10-24cm3; (17)Surface Tension: 82.2 dyne/cm; (18)Density: 2.84 g/cm3; (19)Flash Point: 250.5 °C; (20)Enthalpy of Vaporization: 75.71 kJ/mol; (21)Boiling Point: 490.5 °C at 760 mmHg; (22)Vapour Pressure: 9.08E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(Br)c(Br)c(Br)c2nnnc12
(2)InChI: InChI=1/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
(3)InChIKey: OMZYUVOATZSGJY-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
(5)Std. InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N

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