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CAS No. : | 79917-88-7 | MDL No. : | MFCD08276366 |
Formula : | C5H9ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IIJSFQFJZAEKHB-UHFFFAOYSA-M |
M.W : | 132.59 | Pubchem ID : | 11062432 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.14 |
TPSA : | 8.81 Ų |
GI absorption : | Low |
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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | -2.76 |
Log Po/w (XLOGP3) : | 0.94 |
Log Po/w (WLOGP) : | -3.15 |
Log Po/w (MLOGP) : | 0.32 |
Log Po/w (SILICOS-IT) : | 0.01 |
Consensus Log Po/w : | -0.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.72 |
Solubility : | 2.55 mg/ml ; 0.0192 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.71 |
Solubility : | 25.8 mg/ml ; 0.194 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.28 |
Solubility : | 69.9 mg/ml ; 0.527 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.1 |
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 |
---|---|---|
100% | at 170℃; for 2 h; | In a 250 mL round bottom flask immersed inan ice bath, 10 g of 1-methylimidazole was placed, and 10 mL of HCl (37percent aqueous solution) was slowlyadded. After 20 min, the solvent was evaporated to yield the desired ionic liquid, 1-methylimidazoliumchloride, to be used in the following step without further purification. In a Q-tube reactor, 3.0 g of1-methylimidazolium chloride and 2.28 g of dimethyl carbonate (DMC; 0.025 mmol) were placed,and the mixture was heated at 170 °C for two hours to yield the desired product, 1,3-dimethylimidazolium chloride 1, in quantitative yield. 1H-NMR (200 MHz, DMSO-d6, ppm): δ = 9.46 (s, 1H),7.87 (s, 2H), 3.87 (m, 6H). |
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