Desdimethyltamoxifen

Base Information

• Chemical Name: Desdimethyltamoxifen
• CAS No.: 80234-20-4
• Molecular Formula: C24H25NO
• Molecular Weight: 679.76
• UNII: LHP6JE56UZ
• DSSTox Substance ID: DTXSID501314338
• Nikkaji Number: J351.580J
• Wikipedia: N,N-Didesmethyltamoxifen
• Wikidata: Q27149599
• ChEMBL ID: CHEMBL1743350
• Mol file: 80234-20-4.mol

Synonyms:desdimethyltamoxifen

Chemical Property of Desdimethyltamoxifen

Chemical Property:

• Vapor Pressure: 2.04E-09mmHg at 25°C
• Boiling Point: 481.1°Cat760mmHg
• Flash Point: 235.5°C
• PSA: 35.25000
• Density: 1.074g/cm³
• LogP: 6.09350
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 343.193614421
• Heavy Atom Count: 26
• Complexity: 424

Purity/Quality:

99% ^*data from raw suppliers

N,N-DidesmethylTamoxifen ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN)C3=CC=CC=C3
• Isomeric SMILES: CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN)/C3=CC=CC=C3
• Uses: N,N-Didesmethyltamoxifen is a metabolite of Tamoxifen (T006000) that is formed in humans and nonhuman primates but not in rats.

Technology Process of Desdimethyltamoxifen

There total 3 articles about Desdimethyltamoxifen 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: 56.0%

4-carboxy-2-cyano-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate + N,N-Didemethyltamoxifen (80234-20-4) → N-(4-trimethylammonium-3-cyanobenzoyl)didemethyltamoxifen triflate (80234-20-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; diisopropyl-carbodiimide; In dichloromethane; N,N-dimethyl-formamide; for 8h;

Reference yield:

tert-butyl (Z)-(2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)ethyl)carbamate → N,N-Didemethyltamoxifen (80234-20-4)

Guidance literature:

With hydrogenchloride; In diethyl ether; ethanol; at 0 - 23 ℃; for 16h;

Reference yield:

tamoxifen (10540-29-1,7728-73-6) → N,N-Didemethyltamoxifen (80234-20-4)

Guidance literature:

With potassium dihydrogen phosphate; cytochrome P₄₅₀ CYP₃A₅; NADPH; magnesium chloride; at 37 ℃; pH=7.4; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1124/dmd.114.057000

upstream raw materials:

tamoxifen

Downstream raw materials:

Guanidinotamoxifen

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