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| CAS No.: | 6058-57-7 |
|---|---|
| Name: | 1-(2-BROMO-ETHYL)-2-METHYL-5-NITRO-1H-IMIDAZOLE |
| Molecular Structure: | |
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| Formula: | C6H8BrN3O2 |
| Molecular Weight: | 234.052 |
| Synonyms: | Imidazole,1-(2-bromoethyl)-2-methyl-5-nitro- (7CI);1-(2-Bromoethyl)-2-methyl-5-nitroimidazole;Br 80 (pharmaceutical); |
| Density: | 1.75 g/cm3 |
| Melting Point: | 81.2 °C(Solv: ethyl ether (60-29-7)) |
| Boiling Point: | 379.4 °C at 760 mmHg |
| Flash Point: | 183.3 °C |
| PSA: | 63.64000 |
| LogP: | 2.01780 |
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- Total:14 Page 1 of 1 1
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Specification
The 1-(2-Bromoethyl)-2-methyl-5-nitroimidazole, with the cas registry number 6058-57-7, has the systematic name of 1-(2-bromoethyl)-2-methyl-5-nitro-1H-imidazole. The molecular formula of the chemical is C6H8BrN3O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 5.57; (6)ACD/BCF (pH 7.4): 5.57; (7)ACD/KOC (pH 5.5): 118.96; (8)ACD/KOC (pH 7.4): 119.05; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 47.68 cm3; (15)Molar Volume: 133.1 cm3; (16)Polarizability: 18.9×10-24cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.75 g/cm3; (19)Flash Point: 183.3 °C; (20)Enthalpy of Vaporization: 60.28 kJ/mol; (21)Boiling Point: 379.4 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-05 mmHg at 25°C.
Preparation of 1-(2-Bromoethyl)-2-methyl-5-nitroimidazole: This chemical can be prepared by 1-methanesulfonyloxy-2-(2-methyl-5-nitro-imidazol-1-yl)-ethane. The reaction will need reagent NaBr, and the menstruum dimethylformamide. The reaction time is 4 hour with the temperature of 100°C, and the yield is about 62%.
Uses of 1-(2-Bromoethyl)-2-methyl-5-nitroimidazole: It can react with 3,7-dimethyl-3,7-dihydro-purine-2,6-dione to produce 3,7-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl]-3,7-dihydro-purine-2,6-dione. This reaction will need reagent NaOMe, and the menstruum methanol. The reaction time is 3 hour with heating, and the yield is about 68%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCn1c(cnc1C)[N+]([O-])=O
(2)InChI: InChI=1/C6H8BrN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
(3)InChIKey: HCKPAAMFYJPGMI-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 730mg/kg (730mg/kg) | Journal of Medicinal Chemistry. Vol. 11, Pg. 167, 1968. |