Product Details of [ 771-81-3 ]
| CAS No. : | 771-81-3 | MDL No. : | MFCD00186102 |
| Formula : | C6H7N3O2S | Boiling Point : | – |
| Linear Structure Formula : | – | InChI Key : | – |
| M.W : | 185.20 | Pubchem ID : | 22134738 |
| Synonyms : | |||
Computed Properties of [ 771-81-3 ]
| TPSA :Topological Polar Surface Area | 114 | H-Bond Acceptor Count : | 6 |
| XLogP3 : | 0.8 | H-Bond Donor Count : | 2 |
| SP3 : | 0.17 | Rotatable Bond Count : | 2 |
Safety of [ 771-81-3 ]
| 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 [ 771-81-3 ]
- Upstream synthesis route of [ 771-81-3 ]
- Downstream synthetic route of [ 771-81-3 ]
[ 771-81-3 ] Synthesis Path-Upstream 1~4
- 1
- [ 776-53-4 ]
- [ 771-81-3 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 55% | Stage #1: With lithium hydroxide In methanol at 60℃; Stage #2: With acetic acid In water |
4-Amino-2-methylmercaptopyrimidine-5-carboxylate (1.5 g, 7 mmol) was suspended in the solution of lithium hydroxide (340 mg, 14 mmol) in methanol (10 mL) and water (5 mL) and stirred at 60° C. over night. Solid was filtered out and filtrate was collected. Solvent was removed under reduce pressure. Residue was dissolved in water and was neutralized by acetic acid till pH5. White solid thus formed was filtered out and dried in vacuo (0.72 g, 55percent). [0307] HPLC (4 minute gradient) tR=0.55 min; MS m/z 186.08 (M+H)+ |