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10-Deacetylbaccatin III

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10-Deacetylbaccatin III

EINECS
CAS No. 32981-86-5 Density 1.41 g/cm3
Solubility Insoluble in water Melting Point 231-236 °C
Formula C29H36O10 Boiling Point 716.8 °C at 760 mmHg
Molecular Weight 544.60 Flash Point 233.5 °C
Transport Information Appearance white solid
Safety 45-38-36/37/39-28A Risk Codes 23/24/25
Molecular Structure Molecular Structure of 32981-86-5 (10-Deacetylbaccatin) Hazard Symbols ToxicT
Synonyms

 

10-Deacetylbaccatin III Specification

10-Deacetylbaccatin III is a natural organic compound isolated from the bark of the Pacific yew tree (Taxus brevifolia) and related species. With the CAS Number 32981-86-5, it is also called DESACETYLBACCATINE; BACCATIN III, 10-DEACETYL-; 10-O-DEACETYLBACCATIN III; 10-DAB-III; 10-DEACETYLBACCATIN; 10-deacetylbaccatiniii(extaxusbaccata). 10-Deacetylbaccatin III is used as a chemical intermediate in the preparation of the anti-cancer drug paclitaxel.

Physical properties about 10-Deacetylbaccatin III are: (1)ACD/LogP: 0.156; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 28.98; (8)ACD/KOC (pH 7.4): 28.98; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 136.153 cm3; (14)Molar Volume: 385.577 cm3; (15)Polarizability: 53.975 10-24cm3; (16)Surface Tension: 67.4349975585938 dyne/cm; (17)Density: 1.412 g/cm3; (18)Flash Point: 233.452 °C; (19)Enthalpy of Vaporization: 109.981 kJ/mol; (20)Boiling Point: 716.838 °C at 760 mmHg

When you are using 10-Deacetylbaccatin III, please be cautious about it as the following:
1. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
2. In case of insufficient ventilation, wear suitable respiratory equipment;
3. Wear suitable protective clothing, gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1;
(2)InChIKey=YWLXLRUDGLRYDR-ZHPRIASZSA-N;
(3)SmilesO1[C@H]2[C@@](C1)([C@@H]1[C@@]([C@H](C2)O)(C([C@@H](C2=C([C@H](C[C@@]([C@H]1OC(c1ccccc1)=O)(C2(C)C)O)O)C)O)=O)C)OC(=O)C

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