Product Details of [ 56248-10-3 ]
| CAS No. : | 56248-10-3 | MDL No. : | MFCD10696709 |
| Formula : | C10H8N2O | Boiling Point : | – |
| Linear Structure Formula : | – | InChI Key : | OIZJTDJQBZIIAH-UHFFFAOYSA-N |
| M.W : | 172.18 | Pubchem ID : | 568384 |
| Synonyms : | |||
Computed Properties of [ 56248-10-3 ]
| TPSA :Topological Polar Surface Area | 45.8 | H-Bond Acceptor Count : | 2 |
| XLogP3 : | 1.5 | H-Bond Donor Count : | 1 |
| SP3 : | 0.00 | Rotatable Bond Count : | 2 |
Safety of [ 56248-10-3 ]
| 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: | |||
Application In Synthesis of [ 56248-10-3 ]
- Upstream synthesis route of [ 56248-10-3 ]
- Downstream synthetic route of [ 56248-10-3 ]
[ 56248-10-3 ] Synthesis Path-Upstream 1~3
- 1
- [ 51673-84-8 ]
- [ 1074-12-0 ]
- [ 56248-10-3 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 84% | Stage #1: With ammonium acetate In methanol; water at 20℃; for 16.00 h; Stage #2: With hydrogenchloride In water at 80℃; for 0.50 h; Stage #3: With sodium hydroxide In water |
A solution of phenylglyoxal monohydrate (102 g, 0.67 mol) and glyoxal dimethyl acetal (60percent solution in water, 232 mL, 1.54 mol) in methanol (1.1 L) was treated with a solution of ammonium acetate 8202 g, 2.61 mol) in methanol (1.1 L) and the resulting solution stirred at RT for 16 h. The volatiles were removed in vacuo and the residue slurried in 2N HCl solution (1.1 L) and heated at 80° C. for 30 min. The cooled solution was extracted with EtOAc (200 mL) and the separated aqueous layer was basified to pH 9 with 9N NaOH solution. The solids were filtered, washed with water and dried in vacuo to yield the title compound (97.2 g, 84percent) as a light brown solid. LC-MS: m/z=173.0 (MH+), tR=0.66 min, method C |
| 84% | Stage #1: With ammonium acetate In methanol; water at 20℃; for 16.00 h; Stage #2: With hydrogenchloride In water at 80℃; for 0.50 h; Stage #3: With sodium hydroxide In water |
A solution of phenylglyoxal monohydrate (102 g, 0.67 mol) and glyoxal dimethyl acetal (60percent solution in water, 232 mL, 1 .54 mol) in methanol (1 .1 L) was treated with a solution of ammonium acetate 8202 g, 2.61 mol) in methanol (1 .1 L) and the resulting solution stirred at RT for 16 h. The volatiles were removed in vacuo and the residue slurried in 2N HCI solution (1 .1 L) and heated at 80°C for 30 min. The cooled solution was extracted with EtOAc (200 mL) and the separated aqueous layer was basified to pH 9 with 9N NaOH solution. The solids were filtered, washed with water and dried in vacuo to yield the title compound (97.2 g, 84percent) as a light brown solid. LC-MS: m/z = 173.0 (MH+), tR = 0.66 min. |
| 84% | Stage #1: With ammonium acetate In methanol; water at 20℃; for 16.00 h; Stage #2: With hydrogenchloride In methanol; water at 80℃; for 0.50 h; Stage #3: With sodium hydroxide In water |
4-Phenyl-1 H-imidazole-2-carbaldehyde A solution of phenylglyoxal monohydrate (102 g, 0.67 mol) and glyoxal dimethyl acetal (60percent solution in water, 232 ml_, 1.54 mol) in methanol (1.1 L) was treated with a solution of ammonium acetate 8202 g, 2.61 mol) in methanol (1.1 L) and the resulting solution stirred at RT for 16 h. The volatiles were removed in vacuo and the residue slurried in 2N HCI solution (1.1 L) and heated at 800C for 30 min. The cooled solution was extracted with EtOAc (200 mL) and the separated aqueous layer was basified to pH 9 with 9N NaOH solution. The solids were filtered, washed with water and dried in vacuo to yield the title compound (97.2 g, 84percent) as a light brown solid. LC-MS: m/z = 173.0 (MH+), tR = 0.66 min, method C |