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CAS No. : | 3034-41-1 | MDL No. : | MFCD00159683 |
Formula : | C4H5N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HSCOLDQJZRZQMV-UHFFFAOYSA-N |
M.W : | 127.10 | Pubchem ID : | 18209 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 32.31 |
TPSA : | 63.64 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.39 cm/s |
Log Po/w (iLOGP) : | 0.81 |
Log Po/w (XLOGP3) : | -0.44 |
Log Po/w (WLOGP) : | 0.33 |
Log Po/w (MLOGP) : | 0.06 |
Log Po/w (SILICOS-IT) : | -1.67 |
Consensus Log Po/w : | -0.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.7 |
Solubility : | 25.6 mg/ml ; 0.201 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.43 |
Solubility : | 47.1 mg/ml ; 0.371 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.14 |
Solubility : | 92.5 mg/ml ; 0.728 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1% | at 110 - 120℃; for 2 h; | Nitration of 1-methylimidazole with Nitric Acid and Sulfuric Acid Fuming nitric acid (1.5 ml, excess, d.1.544 g/ml) was added to 1-methylimidazole (100 mg, 1.22 mmol) at room temperature with stirring. Then sulfuric acid (1.5 ml, excess, fuming 30percent SO3) was added slowly from the top of condenser. After addition, the reaction mixture was heated to 110° C. and then the reaction temperature was maintained between 110-120° C. for 2.0 hrs. The reaction mixture was cooled to room temperature and the resulting mixture of products was extracted with methylene chloride and the organic phase was dried with Na2SO4/NaHCO3. Evaporation of the solvent gave 61 mg of oil. Proton NMR showed that the ratio of the products was 7:25:45:2:1 (corresponding to 1-methyl-4-nitroimidazole, 1-methyl-2-nitroimidazole, 1-methyl-4,5-dinitroimidazole, 1-methyl-2,4-dinitroimidazole, and 1-methyl-2,4,5-trinitroimidazole). The yield of 1-methyl-2,4,5-trinitroimidazole is less then 1percent based on the integration of the NMR. |
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