HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Demethylcolchicine
3-Demethylcolchicine · Desmethylcolchicine · O3-Demethylcolchicine · 3-DesMethylcolchicine · 3-O-Demethylcolchicine · (-)-3-Demethylcolchicine · Colchicine EP Impurity E · Colchicine 3-Demethyl Impurity
Identifikatoren & physikalische Daten
| CAS No. | 7336-33-6 |
|---|---|
| Summenformel | C21H23NO6 |
| Durchschnittliche Molmasse | 385,4 g/mol |
| Monoisotopische Masse | 385,15253745 g/mol |
| SMILES | COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 |
| InChIKey | JRRUSQGIRBEMRN-HNNXBMFYSA-N |
| PubChem CID | 299664 |
| ChEMBL | CHEMBL1081 |
| EC No. | 630-470-8 |
| DTXSID | DTXSID30223604 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 724 |
| Schmelzpunkt | 163-166°C |
| Siedepunkt | 768.3±60.0 °C(Predicted) |
| Dichte | 1.31±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO : 100 mg/mL (259.46 mMNeed ultrasonic) |
| Aggregatzustand | A solid |
| pKa (Säurekonstante) | 9.53±0.40(Predicted) |
| Farbe | White to yellow |
| InChI | InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 |
| InChIKey | JRRUSQGIRBEMRN-HNNXBMFYSA-N |
| SMILES | C(N[C@@H]1C2C(C3=C(OC)C(OC)=C(O)C=C3CC1)=CC=C(OC)C(=O)C=2)(=O)C |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]P203, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 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 | Acute Tox. 2 (100%)Eye Dam. 1 (100%)Muta. 1B (100%) |
| Toxizität | LD50 intraperitoneal in mouse: 570ug/kg |
Anwendungen & Verwendung
Verwenden
A metabolite of Colchicine (C640000). Has shown anti-tumor activity.