CAS No.95603-44-4,7,10-Bis-O-(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III Suppliers

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Basic Information

Molecular Structure:
CAS No.:	95603-44-4
Name:	7,10-Bis-O-(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III
Article Data:	17

Formula:	C₃₅H₃₈Cl₆O₁₄
Molecular Weight:	895.396
Synonyms:	7,10-Bis(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III;7,10-Bis-O-(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III;7,10-DiTroc-10-deacetylbaccatin III;;7,10-Di-O-[(2,2,2-trichloroethoxy)carbonyl]baccatin III;7,10-Di(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III;
Density:	1.6±0.1 g/cm³
Melting Point:	232-234 °C
Boiling Point:	896.3±65.0 °C at 760 mmHg
Flash Point:	495.9±34.3 °C
PSA:	190.42000
LogP:	6.14400

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Specification

The 7,10-Di(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III, with the CAS registry number 95603-44-4, is also known as 7,10-Bis-O-(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III. This chemical's molecular formula is C₃₅H₃₈Cl₆O₁₄ and molecular weight is 895.39. What's more, its systematic name is (2α,3ξ,5β,7β,10β,13α)-4-Acetoxy-1,13-dihydroxy-9-oxo-7,10-bis{[(2,2,2-trichloroethoxy)carbonyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate.

Physical properties of 7,10-Di(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III are: (1)ACD/LogP: 8.82±0.85; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.82; (4)ACD/LogD (pH 7.4): 8.82; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 1499195.00; (8)ACD/KOC (pH 7.4): 1499180.00; (9)#H bond acceptors: 14; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 190.42 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 197.1±0.4 cm³; (15)Molar Volume: 572.1±5.0 cm³; (16)Polarizability: 78.1±0.5×10^-24cm³; (17)Surface Tension: 65.8±5.0 dyne/cm; (18)Density: 1.6±0.1 g/cm³; (19)Flash Point: 495.9±34.3 °C; (20)Enthalpy of Vaporization: 136.5±3.0 kJ/mol; (21)Boiling Point: 896.3±65.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.3 mmHg at 25°C.

Uses of 7,10-Di(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III: it can be used to produce 2'-O-triisopropylsilyl-3'-desphenyl-3'-(3,3,3-trifluoropropyl)-7,10-di-O-troc-docetaxel at the temperature of -78 °C. It will need reagent NaHMDS and solvent tetrahydrofuran with the reaction time of 10 min. The yield is about 81%.

7,10-Di(2,2,2-trichloroethoxycarbonyl)-10-deacetylbaccatin III can be used to produce 2'-O-triisopropylsilyl-3'-desphenyl-3'-(3,3,3-trifluoropropyl)-7,10-di-O-troc-docetaxel at the temperature of -78 °C

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl;
(2)Std. InChI: InChI=1S/C35H38Cl6O14/c1-16-19(43)12-33(48)26(54-27(45)18-9-7-6-8-10-18)24-31(5,25(44)23(22(16)30(33,3)4)53-29(47)51-15-35(39,40)41)20(52-28(46)50-14-34(36,37)38)11-21-32(24,13-49-21)55-17(2)42/h6-10,19-21,23-24,26,43,48H,11-15H2,1-5H3/t19-,20-,21+,23+,24?,26-,31+,32-,33+/m0/s1;
(3)Std. InChIKey: QUWPKVRCMDIMRN-PTBXNQAASA-N;