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CAS No. : | 694-32-6 | MDL No. : | MFCD00800601 |
Formula : | C4H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JTPZTKBRUCILQD-UHFFFAOYSA-N |
M.W : | 100.12 | Pubchem ID : | 567600 |
Synonyms : |
2-imidazolidinone, 1-methyl-
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.34 |
TPSA : | 32.34 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) : | -7.39 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | -0.67 |
Log Po/w (WLOGP) : | -1.12 |
Log Po/w (MLOGP) : | -0.38 |
Log Po/w (SILICOS-IT) : | 0.04 |
Consensus Log Po/w : | -0.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.04 |
Solubility : | 91.6 mg/ml ; 0.915 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.46 |
Solubility : | 292.0 mg/ml ; 2.92 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.29 |
Solubility : | 50.8 mg/ml ; 0.507 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
68% | With sodium hydride In tetrahydrofuran at 20℃; for 18 h; Inert atmosphere | To a solution of l-(2-chloroethyl)-3-methylurea (3 g, 22 mmol) was dissolved in THF (80 mL) and to the resulting solution was added NaH (2.2 g, 55 mmol). The reaction mixture was stirred at room temperature under N2 for 18 hours, quenched with MeOH, filtrated, the filtrate was dried with Na2S04, concentrated in vacuo to provide l-methylimidazolidin-2-one (1.5 g, yield: 68percent). MS (M+H)+: 101. |
68% | With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 18 h; Inert atmosphere | Step 2-Synthesis of 1-methylimidazolidin-2-one To a solution of 1-(2-chloroethyl)-3-methylurea (3 g, 22 mmol) was dissolved in THF (80 mL) and to the resulting solution was added NaH (2.2 g, 55 mmol). The reaction mixture was stirred at room temperature under N2 for 18 hours, quenched with MeOH, filtrated, the filtrate was dried with Na2SO4, concentrated in vacuo to provide 1-methylimidazolidin-2-one (1.5 g, yield: 68percent). MS (M+H)+: 101. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | Stage #1: With sodium hydride In 1,4-dioxane; mineral oil at 20℃; for 0.5 h; Inert atmosphere; Cooling with ice Stage #2: at 20℃; for 5.5 h; Inert atmosphere; Cooling with ice |
15.3 g (177 mmol) of 2-imidazolidone was dissolved in 200 mL of 1,4-dioxane in a 500 mL eggplant flask equipped with an argon gas balloon and cooled on ice, 9.30 g (212 mmol (55percent oil suspension) of sodium hydride ) Was added and the mixture was stirred at room temperature for 30 minutes.Under ice cooling, 20.4 mL (328 mmol) of iodomethane was added and the mixture was stirred for 30 minutes and then stirred at room temperature for 5 hours. The precipitated salt was filtered off, the filtrate was concentrated and the residue was purified by silica gel column chromatography (developing solution: chloroform / methanol = 10/1) to obtain 6.4 g of 1-methyl-2-imidazolidone colorless solid (Yield: 36percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71.1% | at 130℃; for 8 h; | 13.0 mL (149 mmol) of N-methylethylenediamine, 9.01 g (150 mmol) of urea and 10 mL of ethylene glycol were added to a 100 mL recovery flask, and the mixture was stirred at 130 ° C. for 8 hours. Ethylene glycol was distilled off under reduced pressure and the residue was purified by silica gel column chromatography (developing solution: chloroform / methanol = 10/1) to obtain 10.6 g of colorless solid 1-methyl-2-imidazolidone : 71.1percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Stage #1: at 50℃; for 3 h; Green chemistry Stage #2: at 160℃; for 15 h; Green chemistry |
A mixture of 1,2-ethylenediamine (3.0 g, 0.05 mol), dimethyl carbonate (5.4 g, 0.06 mol),sulfamic acid (1.0 g, 0.01 mol) and 4.5 ml of methanol in an autoclave (100 ml, fitted witha thermocouple to measure the temperature and a magnetic stirrer, at 20–60 bar)19 washeated to and kept at 50oC for 3 h (CAUTION). The internal temperature was then raisedto 160oC and maintained at that temperature for 15 h. After that time, heating was stoppedand the system was allowed to cool to room temperature. The low boiling point substanceswere distilled off under vacuum (7.5 mm Hg). Then, acetone (15 ml) was added to the solidresidue and the suspension was stirred for 10 minutes at room temperature. The suspensionwas filtered to remove insoluble material and the filtrate was distilled off under vacuum(7.5 mm Hg) to give 3.0 g (70percent) 2-imidazolidinone as a white solid, mp. 130–132C, lit.20mp. 130–131oC. 1H NMR (400 MHz, CDCl3): δ 3.53 (s, 4H, CH2), 5.37 (s, 2H, NH); 13CNMR (100MHz, CDCl3): δ 40.94, 165.35. |
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