Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르
1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르 · 4-Hydroxy-2-Methylsulfanyl-pyriMidine-5-carboxylic acid ethyl ester · BUTTPARK · AvafilImpurity32 · BUTTPARK 21\07-73 · RSYY(Apremilast)-4 · Avanafil Impurity 86 · 1,4-Dihydro-2-(methylthio)-4-oxo-5
식별자 및 물리적 특성
| CAS No. | 53554-29-3 |
|---|---|
| 분자식 | C8H10N2O3S |
| 평균 분자량 | 214.24 g/mol |
| 단동위원소 질량 | 214.04121318 g/mol |
| SMILES | CCOC(=O)c1cnc(SC)[nH]c1=O |
| InChIKey | HDIWKNXVBQPJCO-UHFFFAOYSA-N |
| PubChem CID | 239049 |
| EC No. | 633-406-7 |
| DTXSID | DTXSID80286103 |
| 현지명 | 1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 93.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 323 |
| 녹는점 | 136-144°C |
| 밀도 | 1.37±0.1 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 6.48±0.50(Predicted) |
| InChI | InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11) |
| InChIKey | HDIWKNXVBQPJCO-UHFFFAOYSA-N |
| SMILES | C1(SC)NC(=O)C(C(OCC)=O)=CN=1 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30931 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 관세 코드 | 2933599590 |
| 위험 표시 | Xi |
| 위험 등급 | IRRITANT |
용도
용도
1,4-Dihydro-2-methylmercapto-4-oxo-5-pyrimidinecarboxylic acid ethyl ester can be used as several synthetic intermediates and pharmaceutical intermediates, mainly used in laboratory research and development process and pharmaceutical and chemical production process.