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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 80-73-9 | MDL No. : | MFCD00003188 |
Formula : | C5H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CYSGHNMQYZDMIA-UHFFFAOYSA-N |
M.W : | 114.15 | Pubchem ID : | 6661 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.25 |
TPSA : | 23.55 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) : | -7.34 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | -0.49 |
Log Po/w (WLOGP) : | -0.78 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | -0.19 |
Consensus Log Po/w : | 0.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.24 |
Solubility : | 65.8 mg/ml ; 0.577 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.46 |
Solubility : | 331.0 mg/ml ; 2.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.01 |
Solubility : | 117.0 mg/ml ; 1.03 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
Signal Word: | Danger | Class: | N/A |
Precautionary Statements: | P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P405-P501 | UN#: | N/A |
Hazard Statements: | H302-H318-H361-H402 | 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 |
---|---|---|
63% | With sodium formate; potassium carbonate In formic acid | EXAMPLE 4 320 g (2.2 mol) 1,3-bis(hydroxymethyl)-imidazolidin-2-one and 200 g (2.9 mol) sodium formate were dissolved in 620 g (13.5 mol) formic acid and heated 8 hr at reflux. Then 238 g formic acid was distilled off under reduced pressure, and 200 g potassium carbonate was added port:onwise to the residue. After cooling, the raw product was decanted from the salts which had precipitated, was washed with a small amount of methylene chloride, and was distilled in vacuum. 157 g 1,3-dimethyl-imidazolidin-2-one was obtained at 90°-95° C. and 3 torr. Yield=63percent. Purity>98percent by GC and 1 H-NMR. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.6% | With phosgene In tetrachloromethane at 5 - 50℃; for 5.5 h; | For 1000 ml three port in the reaction bottle, by adding 1,3-dimethyl-2-imidazolidinone (34.2 g, 0.3 mol), carbon tetrachloride (400 ml), stirring slowly dropwise solid phosgene carbon tetrachloride solution (containing solid phosgene 30 g, 0.1 mole, carbon tetrachloride 100 ml), the reaction mixture is kept below 5 °C, violent mixing 0.5 hours, the reaction at room temperature 1 hour, heating to 50 °C, maintain 4 hours. To be the reaction product is cooled to room temperature, filter, a small amount of carbon tetrachloride washing, get a pure white crystalline product chloropivaloyl 1,3-dimethyl-2-chlorotrifluoromethylbenzene imidazoline 49 g, yield of 96.6percent, |
70.1% | With oxalyl dichloride In benzene at 20℃; for 5 h; Inert atmosphere | Under an inert atmosphere, 1,3-Dimethyl-2-imidazolidinone (7.0 mL, 64 mmol) was dissolved in anhydrous benzene (25 mL). To this oxalyl chloride (7.2 mL, 80 mmol) was added, and the solution was refluxed for 5 hours, and allowed to sit at room temperature overnight. The solution was filtered quickly to give 2-chloro-1,3-dimethylimidazolinium chloride (7.5815 g, 44.85 mmol) in 70.1percent yield. |
53% | at 140℃; for 5 h; | 1,3-dimethyl-2-imidazolidinone 3.50g (30.7 mmol), and the mixture was heated for 5 hours and stirred at 140 of chloride phthalic acid 6.54g (32.4 mmol). After cooling, the crystal upon addition of 1,4-dioxane 25mL precipitated, filtered with a glass filter, washed twice with 1,4-dioxane 10 mL, washed once with ether 5 mL, and dried under vacuum. To give 2-chloro-1,3-dimethyl imidazolium chloride 2.72g (53percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With methanesulfonic acid In water; 1,1'-carbonyldiimidazole | EXAMPLE 6 Synthesis of N-(2-aminophenyl)-4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzamide (an example in which after activation with N,N'-carbonyldiimidazole, an acid was added to carry out reaction) 7.78 g (48 mmole) of N,N'-carbonyldiimidazole were added to a 1,3-dimethyl-2-imidazolidinone (50 g) suspension including 11.45 g (40 mmole) of 4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzoic acid. After stirring at room temperature for 2 hours, 17.30 g (0.16 mole) of 1,2-phenylenediamine were added to the solution. After cooling to 2° C., 9.60 g (0.1 mole) of methanesulfonic acid were added dropwise. After stirring for 2 hours, water was added, and the deposited solid was collected by filtration. Purification was then carried out through silica gel column chromatography to obtain 10.83 g (yield: 72percent) of N-(2-aminophenyl)-4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzamide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12% | Stage #1: With bis(trichloromethyl) carbonate In tetrachloromethane at 20℃; for 5 h; Stage #2: at -50℃; |
A mixture of 1,3-dimethyl-2-imidazolidinone (20.7g, 0.18mol), triphosgene (15.14g, 0.051mol) in 50mL CCl4 was stirred at room temperature for 5h. The precipitate was filtered off, washed with hexane and dried in vacuum. To the product at the temperature −50° the NH3 (5ml) was added twice until complete evaporating of ammonia. Yield: 4.4g (12percent). Anal. Calc. for C5H13N3Cl·NH4Cl (204.12): , 29.42; H, 8.39; N, 27.45; Cl, 34.74. Found: , 28.98; H, 9.28; N, 27.74; Cl, 35.40percent. |
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