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CAS No. : | 872-49-1 | MDL No. : | MFCD00014505 |
Formula : | C4H5ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NYDGOZPYEABERA-UHFFFAOYSA-N |
M.W : | 116.55 | Pubchem ID : | 70105 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 28.5 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 0.97 |
Log Po/w (WLOGP) : | 1.07 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 1.1 |
Consensus Log Po/w : | 0.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.7 |
Solubility : | 2.31 mg/ml ; 0.0198 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.93 |
Solubility : | 13.6 mg/ml ; 0.117 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.36 |
Solubility : | 5.1 mg/ml ; 0.0438 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
46% | for 2 h; | Phosphorus pentachloride (383.2 g, 1.8 mol) was added to methyl oxamide (116.1 g, 1.0 mol) and heated. A melt was created at 60° C. accompanied by the formation of foam. The mixture was stirred for 2 h between 85° C.-95° C., then the resulting POCl3 was distilled. The dark-brown residue was dissolved in 700 ml H2O and set to pH 8 with 915 g 12.75percent KOH solution. The solution was extracted 4 times with 500 ml DCM, the combined organic extracts were dried over sodium sulfate, reduced and the obtained red-brown liquid subjected to a vacuum distillation. 1-methyl-5-chlorimidazole was obtained as a colorless liquid (53.1 g, 46percent). Flash point: 85-86° C. at 22 mbar 1H NMR (400 MHz, d6-DMSO): δ=7.33 (s, 1H, 4-H), 6.80 (s, 1H, 2-H), 3.47 (s, 3H, CH3) 13C NMR (100 MHz, d6-DMSO): δ=137.4 (C-2), 126.0 (C-4), 118.4 (C-5), 31.6 (CH3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | at 100℃; for 3.41667 h; Inert atmosphere; Cooling with ice | A solution of 1-methyl-5-chlorimidazole (57.0 g, 0.50 mol) and diluted nitric acid (690 ml, 1.15 mol) was concentrated to dryness. The obtained light-yellow oil (131.40 g) was added dropwise over 85 min in a nitrogen atmosphere to 214 ml ice-cold, concentrated sulfuric acid. Stirring subsequently took place for 2 h at 100° C. in a nitrogen atmosphere. The reaction solution was poured onto 21 of ice and the resultant precipitate was sucked out. This was washed neutral with ice water. 1-methyl-5-chloro-4-nitro-imidazole was obtained as white crystals (45.3 g, 62percent). Melting point: 147.5-148.9° C. 1H NMR (400 MHz, d6-DMSO): δ=7.50 (s, 1H, 2-H), 3.72 (s, 3H, CH3) 13C NMR (100 MHz, d6-DMSO): δ=142.4 (C-4), 134.6 (C-2), 119.6 (C-5), 32.9 (CH3). |
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