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Your Location：Home>Product Center >> Plant extracts >> 10-deacetyl baccatin III
  • 10-deacetyl baccatin III
Name:10-deacetyl baccatin III
CAS No:32981-86-5

PRODUCT DESCRIPTION

【Name】
10-Deacetyl Baccatin ￠ó
【CAS Registry number】
32981-86-5
【Synonyms】
10-Deacetylbaccatin III
10-DAB III
10-Deacetyl Baccatin III
10-去乙酰基-巴卡丁III
【EINECS(EC#)】
418-680-6
【Molecular Formula】
C29H36O10 (Products with the same molecular formula)
【Molecular Weight】
544.6
【Inchi】
InChI=1/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
【Canonical SMILES】
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
【MOL File】
32981-86-5.mol

Chemical and Physical Properties

【Appearance】
white solid
【Density】
1.41 g/cm3
【Melting Point】
231-236℃
【Boiling Point】
716.8 oC at 760 mmHg
【Refractive Index】
1.624
【Flash Point】
233.5 ℃
【Alpha】
-44.5 o (C=1, METHANOL 25 oC)
【Water】
INSOLUBLE
【Solubilities】
INSOLUBLE
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:544.59014 [g/mol]
Molecular Formula:C29H36O10
XLogP3:0.6
H-Bond Donor:4
H-Bond Acceptor:10
Rotatable Bond Count:5
Tautomer Count:9
Exact Mass:544.230847
MonoIsotopic Mass:544.230847
Topological Polar Surface Area:160
Heavy Atom Count:39
Formal Charge:0
Complexity:1090
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:9
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25
【Safety Statements 】
S28;S36/37/39;S38;S45
【HazardClass】
6.1(b)
【Safety】

Hazard Codes:?ToxicT 
Risk Statements: 23/24/25?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. 
Safety Statements: 45-38-36/37/39-28
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S38: In case of insufficient ventilation, wear suitable respiratory equipment.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S28: After contact with skin, wash immediately with plenty of soap-suds. 
RIDADR: 1544 
WGK Germany: 3
HazardClass: 6.1(b) 
PackingGroup of 10-Deacetylbaccatin (CAS NO.32981-86-5): III

【PackingGroup 】
III
【Transport】
1544
【Specification】

?10-Deacetylbaccatin (CAS NO.32981-86-5), its Synonyms are 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)- ; 10-Deacetylbaccatin III ; 12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one ; 10-Deacetylbaccatin11 ; 10-Deacetylbaccatiniii(extaxusbaccata) . It is white solid.

Use and Manufacturing

【Usage】

?10-Deacetylbaccatin (CAS NO.32981-86-5) is used as a chemical intermediate in the preparation of the anti-cancer drug paclitaxel (Taxol).

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