Structure of 25007-54-9
                                
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                            The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
                
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Search for reports by entering the product batch number.
    							Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
    							Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
    							Batch number can be found on the product's label following the word 'Batch'.
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| CAS No. : | 25007-54-9 | 
| Formula : | C6H8O5 | 
| M.W : | 160.12 | 
| SMILES Code : | O=C(OC)C(CC(OC)=O)=O | 
| MDL No. : | MFCD11976874 | 
| InChI Key : | ZOKLUHBZBGHBAB-UHFFFAOYSA-N | 
| Pubchem ID : | 230407 | 
| GHS Pictogram: | 
                                
                                
                                     
                                
                                
                             | 
| Signal Word: | Warning | 
| Hazard Statements: | H315-H319-H335 | 
| Precautionary Statements: | P261-P305+P351+P338 | 
* 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.


                                                    
                                                    [ 25007-54-9 ]| Yield | Reaction Conditions | Operation in experiment | 
|---|---|---|
| 36.6% | With water-d2; In d(4)-methanol; at 20℃; for 168h; | Example 194. Synthesis of 3-fluoro-2-(4-(3-(3-hydroxypyrrolidin-l-yl- 2,2,3,4,4,5,5-d7)-lH-pyrazol-l-yl)-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2- yl)benzonitrile, 1-194 Synthesis od compound 194.2. To a solution of 194.1 (1.7g, 10.6mmol, l.Oeq) in deuterated methanol (5.1ml) was added D20 (2.55mL). Reaction mixture was stirred at room temperature for 7 days. Upon completion of reaction, reaction mixture was concentrated under reduced pressure to obtain crude which was purified by column chromatography to provide 194.2. (0.630g, 36.6 %). NMR (CDCh, 400MHZ): 3.61 (s,3H), 3.66 (s,3H). | 
| Yield | Reaction Conditions | Operation in experiment | 
|---|---|---|
| 1.2 ml of dimethyl butynylacetate was dissolved in 20 ml of dichloromethane and the reaction flask was placed in an ice-water bath and 0.6 ml of methylhydrazine into the reaction flask, Stir for 15 minutes. Slowly drop 20ml of 10N sulfuric acid solution, add and then react for 15 minutes. At this time the solution was yellow. Dispensing, And the organic phase was washed with saturated aqueous ammonium sulfate solution, And then washed three times. The organic phase is dried and concentratedShrink after the bright yellow solution, dried to give colorless crystals, that is, the intermediate oxaloacetate dimethyl ester. | 
                                                    
                                                    [ 762-42-5 ]
                                                    
                                                    [ 75-65-0 ]
                                                    
                                                    [ 25007-54-9 ]
                                                    
                                                    [ 25007-54-9 ]
                                                    
                                                    [ 99-07-0 ]
                                                    
                                                    [ 25007-54-9 ]
                                                    
                                                    [ 512779-63-4 ]
| Yield | Reaction Conditions | Operation in experiment | 
|---|---|---|
| In methanol; acetic acid; | The (6R,7R)-7-(2-amino-4-thiazoleglyoxylamido)-3-[[[5-(hydroxycarbamoyl)-2-methyl-s-triazolo[1,5-a]pyrimidin-7-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid used as the starting material can be prepared as follows: 3-Amino-5-methyl-1H-s-triazole (112 mg) and 320 mg of dimethyl 2-oxo-succinate are dissolved in 5 ml of glacial acetic acid. After boiling under reflux for 22 hours the solvent is distilled off in a vacuum. The residue is suspended in warm methanol. After cooling the product is filtered off and washed several times with methanol. After drying in a high vacuum there are obtained 73 mg of methyl 7-hydroxy-2-methyl-s-triazolo[1,5-a]pyrimidine-5-carboxylate as a beige powder, m.p.>220 C. 1 H NMR (DMSOd6): signals at, inter alia, δ2.44 (s, 3H), 3.88 (s, 3H), 6.54 (s, 1H). | |
| In methanol; acetic acid; | The (6R,7R)-7-(2-amino-4-thiazoleglyoxylamido)-3-[[[5-(hydroxycarbamoyl)-2-methyl-s-triazolo[1,5-a]pyrimidin-7-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid used as the starting compound can be prepared as follows: 3-Amino-5-methyl-1H-s-triazole (112 mg) and 320 mg of dimethyl 2-oxo-succinate are dissolved in 5 ml of glacial acetic acid. After boiling under reflux for 22 hours the solvent is distilled off in a vacuum. The residue is suspended in warm methanol. After cooling the product is filtered off and washed several times with methanol. After drying in a high vacuum there are obtained 73 mg of methyl 7-hydroxy-2-methyl-s-triazolo[1,5-a]pyrimidine-5-carboxylate as a beige powder, m.p.>220 C. 1 H NMR (DMSO-d6): signals at, inter alia, δ2.44 (s, 3H), 3.88 (s, 3H), 6.54 (s, 1H). | 

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