Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Pantoprazole sulfide
PANTOPRAZOLE SULFIDE · Pantoprazole Related CoMpound B · 5-(DifluoroMethoxy)-2-(((3,4-diMethoxypyridin-2-yl)Methyl)thio)-1H-benzo[d]iMidazole · Pantoprazole-2 · pantoprazole sulphide · Pantoprazole Ep Imp B · Pantoprazole Thioether · PantoprazoleSulfide>5-DifluoroMethoxy-2-[(3
식별자 및 물리적 특성
| CAS No. | 102625-64-9 |
|---|---|
| 분자식 | C16H15F2N3O3S |
| 평균 분자량 | 367.377 g/mol |
| 단동위원소 질량 | 367.08021878 g/mol |
| SMILES | COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC |
| InChIKey | UKILEIRWOYBGEJ-UHFFFAOYSA-N |
| PubChem CID | 9799341 |
| EC No. | 700-025-3 |
| DTXSID | DTXSID30145418 |
화학 및 물리적 성질
| XLogP | 3.7 |
|---|---|
| 극성 표면적 | 94.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 424 |
| 녹는점 | 110-118°C |
| 끓는 점 | 526.3±60.0 °C(Predicted) |
| 밀도 | 1.43±0.1 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,2-8°C |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 8.97±0.10(Predicted) |
| 색상 | 황백색부터 연한 갈색까지 |
| BRN | 5358607 |
| 주요 응용 | 제약 |
| InChI | InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) |
| InChIKey | UKILEIRWOYBGEJ-UHFFFAOYSA-N |
| SMILES | C1(SCC2=NC=CC(OC)=C2OC)NC2=CC(OC(F)F)=CC=C2N=1 |
화학적 성질
Beige Solid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: Cease Manufacture Update: 01-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5658 |
| 수질 위해 등급(WGK) | WGK 3 |
| 관세 코드 | 2933399090 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
A metabolite of Pantoprazole, an antiulcerative, gastric pump inhibitor