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CAS No. : | 3731-59-7 | MDL No. : | MFCD00460678 |
Formula : | C6H13N5O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 171.20 | Pubchem ID : | - |
Synonyms : |
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Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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.
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at 130 - 150℃; | ||
In butan-1-ol for 6h; Reflux; |
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With sodium hydroxide |
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With sodium hydroxide |
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With sodium hydroxide |
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With sodium hydroxide |
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With sodium hydroxide |
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With pyridine |
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With pyridine |
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With pyridine |
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With sodium hydroxide |
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With sodium ethanolate |
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With sodium hydroxide |
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With sodium hydroxide |
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With sodium hydroxide |
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47% | In N,N-dimethyl-formamide for 96h; Ambient temperature; |
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60% | With sodium methylate In methanol a) 0 deg C, 30 min, b) RT, 2 d, c) 35 deg C, 4 d; |
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30% | With sodium methylate In methanol 1.) r.t., 2.) reflux; |
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80% | In ethanol Heating; |
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69% | In ethanol Heating; |
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82% | In ethanol Heating; |
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63% | In toluene Heating; |
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51% | In ethanol at 20℃; for 12h; |
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16% | In methanol at 20℃; for 3h; |
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39% | In methanol at 20℃; for 2.5h; |
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Multi-step reaction with 4 steps 1: 39 percent / methanol / 2.5 h / 20 °C 2: 80 percent / dimethylformamide / 12 h / 20 °C 3: 38 percent / diethyl cyanophosphonate; triethylamine / dimethylformamide / 12 h / 20 °C 4: 80 percent / NaOH / tetrahydrofuran; H2O / 4 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
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Multi-step reaction with 3 steps 1: 39 percent / methanol / 2.5 h / 20 °C 2: 80 percent / dimethylformamide / 12 h / 20 °C 3: 38 percent / diethyl cyanophosphonate; triethylamine / dimethylformamide / 12 h / 20 °C |
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Multi-step reaction with 2 steps 1: 16 percent / methanol / 3 h / 20 °C 2: 27 percent / sodium carbonate / dimethylformamide; H2O / Heating |
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Multi-step reaction with 2 steps 1: 63 percent / toluene / Heating 2: 69 percent / NaOH, Na2CO3 / H2O / 6 h / 40 - 85 °C |
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Multi-step reaction with 2 steps 1: 63 percent / toluene / Heating 2: 81 percent / DMSO / 10 h / 90 °C |
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Multi-step reaction with 2 steps 1: NaOEt 2: aq. HCl |
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22% | Stage #1: morpholine; N-Cyanoguanidine In toluene at 20℃; for 0.25h; Stage #2: With hydrogenchloride In water; toluene for 7h; | 2.2. General Procedure for the Synthesis of Compounds 1-10. General procedure: To a solution of dicyandiamide (0.5 g, 0.0060 mol) intoluene (5 mL) was added 1.1 mol equiv of correspondingalkylamines - or arylamines -. After the reactionmixture was stirred at room temperature for 15min, amixture 50 : 50 of HCl diluted in water (2.5 mL) was addeddropwise. This mixture was stirred at reflux for 3 to 16 h.After that, the obtained residuewas neutralizedwith a dilutedsolution of NH4OH. Solvent was removed under vacuum,and the residues were washed with water. The crude solidproducts were then recrystallized from ethanol affording titlecompounds (Figure 2, Table 1). |
In 1,4-dioxane at 90℃; for 0.25h; Microwave irradiation; |
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Multi-step reaction with 2 steps 1: sodium hydroxide / water / 12 h / 20 °C 2: acetic acid / Reflux; Inert atmosphere |
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With sodium hydroxide In water at 20℃; for 12h; |
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52.39 mg | In methanol at 20℃; for 24h; | 23 Example 23UA-Gua synthesis, structure such as the formula XVIII, chemical name:(1S, 2R, 4aS, 6aS, 6bR, 12aR) -10-hydroxy-N- (imino (morpholino) methyl) carbamimidoyl) -1,2,6a, 6b, 9,9,12a-heptamethyl-1 , 3,4,5,6,6a, 6b, 7,8,8a, 9,10,11,12,12a, 12b, 13,14b-octadecahydropicene-4a (2H) -Carboxamide At room temperature, 200 mg of UA and 181 mg of DCC were dissolved with 3 ml of THF;The reaction flask was added dropwise to 101 mg of NHS dissolved in 1.7 ml of acetonitrile in an ice bath.The reaction was stirred at room temperature for 24 h. After the reaction was complete, the insoluble matter was removed by filtration, the solvent was distilled off under reduced pressure,Column column was activated after purification of UA. Take 100 mg of activated UA pure and53.47mg of Gua with 5 ml of methanol stirring dissolved at room temperature for 24 h,The solvent was evaporated under reduced pressure and the column was purified by UA-Gua (52.39 mg) in a yield of 47.6%. |
Yield | Reaction Conditions | Operation in experiment |
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51.32 mg | In methanol at 20℃; for 24h; | 24 Example 24(9aR, 6bS, 8aS, 11R, 12S, 14bR) -8a - ((N- (imino (morpholino) methyl) carbamimidoyl) carbamoyl) -4, the structure of UA1-Gua, 4, 6a, 6b, 11, 12, 14b-Heptamethyl-1,2,3,4,4a, 5,6,6a, 6b, 7,8,8a, 9,10,11,12,12a, 14,14a, 14b-Icosahydropicen-3-yl acetate At room temperature, 200 mg of UA1 and 170.9 mg of DCC were dissolved with 3 ml of THF;The reaction flask was added dropwise to an ice bath with 95.4 mg of NHS dissolved in advance with 1.7 ml of acetonitrile.Stirring at room temperature for 24 h, until the UA1 reaction is complete, the filter to remove insoluble,The solvent was distilled off under reduced pressure, and the column was subjected to pure UA1. After 100 mg of activated UA1 and 51.11 mg of Gua were stirred with 5 ml of methanol and reacted at room temperature for 24 h,The solvent was evaporated under reduced pressure and the column was purified to give pure UA1-Gua (51.32 mg) in a yield of 46.8%. |
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53.32 mg | In methanol at 20℃; for 24h; | 25 Example 25UA2-Gua synthesis, structure as shown in XX, chemical name: (1S, 2R, 4aS, 6aS, 6bR, 12aR) -N- (N- (iminoMorpholino methyl) carbamimidoyl-1,2,6a, 6b, 9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a, 6b, 7,8,8a, 10, 11, 12, 12a, 12b, 13, 14b-octadecahydropicene-4a (2H) -Carboxamide At room temperature, 200 mg of UA2 and 181.5 mg of DCC were dissolved with 3 ml of THF;The reaction flask was charged with 101.3 mg of NHS dissolved in advance with 1.7 ml of acetonitrile on an ice bath.Stirring at room temperature for 24 h, until the UA2 reaction is complete, the filter to remove insoluble,The solvent was distilled off under reduced pressure and the column was purified to produce UA2 pure product. Take 100 mg of activated UA2 and 53.71 mgOf Gua with 5 ml of methanol stirring dissolved at room temperature for 24 h, the solvent was evaporated under reduced pressure,The column was precipitated with UA2-Gua (53.32 mg) in a yield of 48.4%. |
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55.07 mg | In methanol at 20℃; for 24h; | 20 Example 20UA3-Mor synthesis, structure as shown in XV, chemical name:(6aR, 6bS, 8aS, 11R, 12S, 14bR) -8a - ((N- (2- (azocan-1-yl) ethyl) carbamimidoyl) carbamoyl) -4,4,6a, 6b, 11,12,14b -heptamethyl-1,2,3,4,4a, 5,6,6a, 6b, 7,8,8a, 9,10,11,12,12a, 14,14a, 14b-icosahydropicen-3-yl 2,2-dichloroacetate At room temperature, 200 mg of UA3 and 145.63 mg of DCC were dissolved with 3 ml of THF;The reaction flask was added dropwise to an ice bath with 81.29 mg of NHS dissolved in advance with 1.7 ml of acetonitrile.The reaction was stirred at room temperature for 24 h. After the reaction of UA3 was complete, the insoluble matter was removed by filtration, the solvent was evaporated under reduced pressure,The column was precipitated after the UA3 was purified. Take 100 mg of activated UA3 pure and31.62 mg of Mor was stirred with 5 ml of methanol and reacted at room temperature for 24 h,The solvent was evaporated under reduced pressure and the column was chromatographed to give pure UA3-Mor (55.07 mg) in a yield of 48.2%. |