Δ6,7-Baccatin III supplier | CasNO.158830-50-3

Name
Δ6,7-Baccatin III
EINECS
CAS No. 158830-50-3
Article Data2
CAS DataBase
Density 1.358 g/cm³
Solubility Soluble in chloroform, dichloromethane, DMSO, ethyl acetate and methanol
Melting Point
Formula C₃₁H₃₆O₁₀
Boiling Point 676.959 °C at 760 mmHg
Molecular Weight 568.61
Flash Point 215.01 °C
Transport Information
Appearance Off-white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Δ6,7-Baccatin III;(2aR,4aR,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,4a,6,9,10,11,12,12a,12b-decahydro-9,11-dihydroxy-4a,8,13,13-tetraMethyl-7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
PSA 145.66000
LogP 2.45780

Δ6,7-Baccatin III Specification

The chemical with CAS registry number of 158830-50-3 is known as Δ6,7-Baccatin III. The formula is C₃₁H₃₆O₁₀ and the molecular weight is 568.61. In addition, this chemical is a off-white solid which is soluble in chloroform, dichloromethane, DMSO, ethyl acetate and methanol. What's more, it is used as intermediate used in the preparation of pacitaxel derivatives.

Physical properties about Δ6,7-Baccatin III are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.307; (4)ACD/LogD (pH 7.4): 1.307; (5)ACD/BCF (pH 5.5): 5.801; (6)ACD/BCF (pH 7.4): 5.801; (7)ACD/KOC (pH 5.5): 122.5; (8)ACD/KOC (pH 7.4): 122.499; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 144.134 cm³; (14)Molar Volume: 418.67 cm³; (15)Surface Tension: 60.199 dyne/cm; (16)Density: 1.358 g/cm³; (17)Flash Point: 215.01 °C; (18)Enthalpy of Vaporization: 104.393 kJ/mol; (19)Boiling Point: 676.959 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: CC1=C2[C@H](C(=O)[C@@]3(C=C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)C)OC(=O)C
2. InChI: InChI=1/C31H36O10/c1-16-20(34)14-31(37)26(40-27(36)19-10-8-7-9-11-19)24-29(6,13-12-21-30(24,15-38-21)41-18(3)33)25(35)23(39-17(2)32)22(16)28(31,4)5/h7-13,20-21,23-24,26,34,37H,14-15H2,1-6H3/t20-,21+,23+,24?,26-,29+,30-,31+/m0/s1
3. InChIKey: GKORGTAVTDVIOM-ZSFIGDEXBC
4. Std. InChI: InChI=1S/C31H36O10/c1-16-20(34)14-31(37)26(40-27(36)19-10-8-7-9-11-19)24-29(6,13-12-21-30(24,15-38-21)41-18(3)33)25(35)23(39-17(2)32)22(16)28(31,4)5/h7-13,20-21,23-24,26,34,37H,14-15H2,1-6H3/t20-,21+,23+,24?,26-,29+,30-,31+/m0/s1
5. Std. InChIKey: GKORGTAVTDVIOM-ZSFIGDEXSA-N

Product Name

Δ6,7-Baccatin III

Δ6,7-Baccatin III Specification

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