HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Baccatin Iii
BACCATIN III · baccatin Ⅲ · NSC 330753 · Baccatine Ⅲ · Bakading III · BACCATINE III · Bacardine III · Baccatin III-RM
Identifikatoren & physikalische Daten
| CAS No. | 27548-93-2 |
|---|---|
| Summenformel | C31H38O11 |
| Durchschnittliche Molmasse | 586,6 g/mol |
| Monoisotopische Masse | 586,24141202 g/mol |
| SMILES | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| InChIKey | OVMSOCFBDVBLFW-VHLOTGQHSA-N |
| PubChem CID | 65366 |
| ChEMBL | CHEMBL288043 |
| ChEBI | CHEBI:32898 |
| EC No. | 636-675-9 |
| DTXSID | DTXSID301029474 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 166 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 42 |
| Formalladung | 0 |
| Komplexität | 1.200 |
| Schmelzpunkt | 229-234 °C |
| Siedepunkt | 562.81°C (rough estimate) |
| Dichte | 1.2062 (rough estimate) |
| Brechungsindex | 1.5455-1.5475 |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | DMSO : 125 mg/mL (213.08 mMNeed ultrasonic)insoluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 12.76±0.70(Predicted) |
| Farbe | White to off-white |
| Stabilität | 4 Year Shelf Life |
| InChIKey | OVMSOCFBDVBLFW-VHLOTGQHSA-N |
| SMILES | O1C[C@@]2(OC(C)=O)[C@@]3([H])[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C(C)(C)C(=C(C)[C@@H](O)C4)[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H] |
| CAS Datenbank | 27548-93-2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (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]H350 (100%): May cause cancer [Danger Carcinogenicity]P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 69 reports by companies from 5 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%)Carc. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 1544 |
| Zollcode | 29329990 |
| R-Sätze (R) | 45-46-22-36/37/38-48/20/22 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 53-22-26-36/37/39-45-24/25 |
| Gefahrenklasse | 6.1(b)Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
A precursor to Paclitaxel, a neoplasm inhibitor to ovarian and breast cancers found in Taxus species