Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-2-4-(trans-4-methylcyclohexyl)aminocarbonylaminosulfonylphenylethyl-2-oxo-
cis-Glimepiride · Glimepiride imp A · imepiride ImpurityⅤ · GLIMEPIRIDE EP IMP A · GliMepiride EP IMpurity A · Glimepiride USP Impurity A · Glimepiride EP impurity A -J · Glimepiride Impurity (cis-isomer)
식별자 및 물리적 특성
| CAS No. | 261361-60-8 |
|---|---|
| 분자식 | C24H34N4O5S |
| 평균 분자량 | 490.6 g/mol |
| 단동위원소 질량 | 490.22499119 g/mol |
| SMILES | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O |
| InChIKey | WIGIZIANZCJQQY-UHFFFAOYSA-N |
| PubChem CID | 3476 |
| ChEMBL | CHEMBL149223 |
| ChEBI | CHEBI:5383 |
| EC No. | 642-221-0 |
| DTXSID | DTXSID20861130 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 133 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 34 |
| 형식 전하 | 0 |
| 복잡도 | 895 |
| 의약품 | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
| LogP(분배 계수) | 3.52.67 |
| 용해도 | Partly miscible3.84e-02 g/L>73.6 [ug/mL] (The mean of the results at pH 7.4)클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열) |
| 녹는점 | 207 °C197-201°C |
| Physical Description | Solid |
| Collision Cross Section | 216.6 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| 밀도 | 1.29±0.1 g/cm3(Predicted) |
| 저장 조건 | Refrigerator |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 5.10±0.10(Predicted) |
| 색상 | 회백색 |
| 주요 응용 | 의약품(소분자) |
| InChIKey | WIGIZIANZCJQQY-UWUNEBHHSA-N |
| SMILES | [S](=O)(=O)(NC(=O)N[C@@H]3CC[C@@H](CC3)C)c1ccc(cc1)CCNC(=O)N2CC(=C(C2=O)CC)C |
화학적 성질
Off-White Solid
안전 및 규제
| GHS 분류 | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, 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. |
|---|---|
| 규제 정보 | 1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-2-4-(trans-4-methylcyclohexyl)aminocarbonylaminosulfonylphenylethyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Repr. 2 (50%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 등급 | Repr. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
cis-Glimepiride (Glimepiride EP Impurity A) is the cis-isomer of Glimepiride found in a bulk drug substance.