Docetaxel trihydrate

Base Information

• Chemical Name: Docetaxel trihydrate
• CAS No.: 148408-66-6
• Molecular Formula: C43H53NO14^.3(H2O)
• Molecular Weight: 861.94
• Hs Code.: 2932996560
• European Community (EC) Number: 642-361-2
• UNII: 15H5577CQD
• DSSTox Substance ID: DTXSID80872444
• Wikidata: Q27126905
• NCI Thesaurus Code: C1526
• RXCUI: 72962
• Pharos Ligand ID: UHFR3MZHPXJJ
• Metabolomics Workbench ID: 60805
• ChEMBL ID: CHEMBL3545252
• Mol file: 148408-66-6.mol

Synonyms:docetaxel;docetaxel anhydrous;docetaxel hydrate;docetaxel trihydrate;docetaxol;N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol;N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol;NSC 628503;RP 56976;RP-56976;RP56976;Taxoltere metro;Taxotere

Chemical Property of Docetaxel trihydrate

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 186-192 °C
• Boiling Point: 1016.9 °C at 760 mmHg
• Flash Point: 568.8 °C
• PSA: 252.14000
• Density: 1.37 g/cm3
• LogP: 3.45760
• Storage Temp.: 2-8°C
• Solubility.: Practically insoluble in water, freely soluble in anhydrous ethanol, soluble in methylene chloride.
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 13
• Exact Mass: 861.37829941
• Heavy Atom Count: 61
• Complexity: 1660

Purity/Quality:

99% ^*data from raw suppliers

Docetaxel Trihydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O
• Isomeric SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O
• Recent ClinicalTrials: Induction Chemotherapy Comparing Taxotere? Cisplatin and 5-Fluorouracil (TPF) With Standard Cisplatin and 5-Fluorouracil (PF) Followed by Chemoradiation in Locally Advanced Head and Neck Cancer
• Uses: An antineoplastic. An antimitotic agent that promotes the assembly of microtublules and inhibits their depolymerization to free tubulin Docetaxel Trihydrate is an anti-cancer drugs; Semisynthetic analog of the taxane paclitaxel.

Technology Process of Docetaxel trihydrate

There total 3 articles about Docetaxel trihydrate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.2%

2'-epi 3'-epi N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyl taxol (114977-29-6) → docetaxel trihydrate (148408-66-6)

Guidance literature:

With water; In acetonitrile; at 15 - 68 ℃; for 3h;

Reference yield:

Docetaxel (114915-20-7,114977-28-5,114977-29-6,133577-32-9,133577-33-0) → N-tert-butoxycarbonyl-10-deacetyl-N-debenzoyl-taxol trihydrate (148408-66-6)

Guidance literature:

With water; In ethanol; polysorbate 80; at 20 ℃; for 120h; Product distribution / selectivity;

Reference yield:

→ docetaxel trihydrate (148408-66-6)

Guidance literature:

upstream raw materials:

Docetaxel

2'-epi 3'-epi N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyl taxol

Refernces

• 1、 -. "Crystalline forms of docetaxel and process for preparation thereof". Page/Page column 3. . Retrieved 2008/12/04.
• 2、 -. "PROCESS FOR THE PREPARATION OF ANHYDROUS AND HYDRATED ACTIVE PHARMACEUTICAL INGREDIENTS (APIS); STABLE PHARMACEUTICAL COMPOSITIONS PREPARED FROM THE SAME AND USES OF SAID COMPOSITIONS". Page/Page column 23-24; 25-26. . Retrieved 2008/06/13.