10-deacetylbaccatin III

10-DAB · 10-DEACETYLBACCATIN · 10-DAB Ⅲ · 10-DAB-III · 1-Deacetylbaccatin III · Docetaxel EP Impurity E · 10-Deacetyl Baccatin lll · ó

https://huagongshe.com/de/chemical/154272

Molekülstruktur von 10-deacetylbaccatin III

Identifikatoren & physikalische Daten

CAS No.	32981-86-5
Summenformel	C29H36O10
Durchschnittliche Molmasse	544,6 g/mol
Monoisotopische Masse	544,23084734 g/mol
SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey	YWLXLRUDGLRYDR-ZHPRIASZSA-N
PubChem CID	154272
ChEMBL	CHEMBL393912
ChEBI	CHEBI:18193
EC No.	608-810-1
DTXSID	DTXSID80865659

Chemische & physikalische Eigenschaften

XLogP	0,6
Polarare Oberfläche (TPSA)	160
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	10
Frei drehbare Bindungen	5
Schwere Atome	39
Formalladung	0
Komplexität	1.090
Schmelzpunkt	231-236 °C
Siedepunkt	717℃
Dichte	1.2007 (rough estimate)
Brechungsindex	1.5376 (estimate)
Flammpunkt	>110°(230°F)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	methanol: soluble, clear, colorless (5 mg + 0.1 mL MeOH)INSOLUBLE
Aggregatzustand	Powder
pKa (Säurekonstante)	11.50±0.70(Predicted)
Farbe	white
InChIKey	YWLXLRUDGLRYDR-IYNRKYTHSA-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](O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
LogP (Verteilungskoeffizient)	0.156 (est)
CAS Datenbank	32981-86-5(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity]H350 (50%): May cause cancer [Danger Carcinogenicity]H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H412 (25%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 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. 3 (25%)Skin Irrit. 2 (75%)Eye Irrit. 2 (75%)STOT SE 3 (75%)Muta. 1B (50%)Carc. 1B (50%)STOT RE 2 (50%)Aquatic Chronic 3 (25%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	1544
Zollcode	29329990

Anwendungen & Verwendung

Verwenden

10-Deacetylbaccatin III is a intermediate in the synthesis of Taxol and derivatives