Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Imd-0354
IMD 0354 ，S2864 · IMD 0354 · IMD-0354 · IMD-0354 USP/EP/BP · IMD-0354, 10 mM in DMSO · IMD 0354, IKKbeta inhibitor · IKK-2 INHIBITOR V · IMD0354
식별자 및 물리적 특성
| CAS No. | 978-62-1 |
|---|---|
| 분자식 | C15H8ClF6NO2 |
| 평균 분자량 | 383.67 g/mol |
| 단동위원소 질량 | 383.0147752 g/mol |
| SMILES | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O |
| InChIKey | CHILCFMQWMQVAL-UHFFFAOYSA-N |
| PubChem CID | 5081913 |
| ChEMBL | CHEMBL536151 |
| ChEBI | CHEBI:93310 |
| EC No. | 635-542-2 |
| DTXSID | DTXSID50243248 |
화학 및 물리적 성질
| XLogP | 6.2 |
|---|---|
| 극성 표면적 | 49.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 462 |
| 끓는 점 | 323.1±42.0 °C(Predicted) |
| 밀도 | 1.561 |
| 저장 조건 | -20°C |
| 용해도 | DMSO(5mg/ml) 또는 에탄올(1mg/ml). |
| pKa(산도 계수) | 7.61±0.43(Predicted) |
| 물리적 상태 | 흰색 고체 |
| 색상 | White to off-white |
| InChI | 1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25) |
| InChIKey | CHILCFMQWMQVAL-UHFFFAOYSA-N |
| SMILES | Oc1ccc(Cl)cc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 38 reports by companies from 1 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29242990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
IMD-0354 has been used to study the effect of NF-κB (nuclear factor) inhibition on differentially expressed in chondrocytes 2. It has also been used to study the role of NF-κB signaling in tumor necrosis factor-induced certain transcription factors expression using human primary fibroblasts.