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Bendamustine Hydrochloride
BENDAMUSTINE HCL · BendaMustine hydrochloride hydrate · EP3101 · Treanda · SDX 105 · DD6304600 · CYTOSTASAN · Ribomustin
Identifikatoren & physikalische Daten
| CAS No. | 3543-75-7 |
|---|---|
| Summenformel | C16H22Cl3N3O2 |
| Durchschnittliche Molmasse | 394,7 g/mol |
| Monoisotopische Masse | 393,07775998 g/mol |
| SMILES | Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 |
| InChIKey | ZHSKUOZOLHMKEA-UHFFFAOYSA-N |
| PubChem CID | 77082 |
| ChEMBL | CHEMBL1201734 |
| EC No. | 631-540-0 |
| DTXSID | DTXSID40188912 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 58,4 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 380 |
| Human Drugs | Breast FeedingLactationAntineoplastic Agents, AlkylatingNitrosourea CompoundsFDA approved drugs -> Active ingredient |
| Schmelzpunkt | 149-151°C |
| Lagerbedingungen | room temp |
| Löslichkeit | H2O: >30mg/mL |
| Aggregatzustand | powder |
| Farbe | off-white |
| Merck | 14,1034 |
| Hauptanwendungen | (Pharmaceutical small molecule) |
| InChI | InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) |
| InChIKey | ZHSKUOZOLHMKEA-UHFFFAOYSA-N |
| SMILES | C12N=C(CCCC(=O)O)N(C)C=1C=CC(N(CCCl)CCCl)=C2.Cl |
| CAS Datenbank | 3543-75-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95.9%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (95.9%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Bendamustine hydrochloridevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 29339900 |
| RTECS-Nr. | DE1590000 |
| R-Sätze (R) | 60-61-22-40 |
| Toxizität | LD50 (monohydrate) in mice, rats (mg/kg): 400-500, 200-300 orally80, 40 i.v. (Horn) |
| Gefahrensymbole | T,Xn |
| Sicherheitshinweise (S) | 36-37 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralCarc. 2Muta. 2Repr. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Bendamustine hydrochloride hydrate has been used as: a chemotherapy agent for chronic lymphocytic leukemia (CLL) samples to monitor spliced and unspliced gene expression an inhibitor to E3 ubiquitin-protein ligase RNF3 (HOIP) inmatrix-assisted laser desorption ionization time-of-flight mass spectrometry(MALDI-TOF) assaya cytotoxic chemotherapeutic drug in high-throughput screening to test interaction with BAY87-2243