2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine

Base Information

• Chemical Name: 2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine
• CAS No.: 116057-68-2
• Molecular Formula: C26H28 I N O
• Molecular Weight: 497.41
• Nikkaji Number: J254.120C
• ChEMBL ID: CHEMBL81881
• Mol file: 116057-68-2.mol

Synonyms:2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine;4-iodo-tamoxifen;4-iodotamoxifen

Chemical Property of 2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine

Chemical Property:

• Vapor Pressure: 2.01E-11mmHg at 25°C
• Boiling Point: 532.6°Cat760mmHg
• Flash Point: 275.9°C
• PSA: 12.47000
• Density: 1.314g/cm³
• LogP: 6.60070
• XLogP3: 7.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 497.12156
• Heavy Atom Count: 29
• Complexity: 495

Purity/Quality:

4-IODOTAMOXIFEN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC=C(C=C2)I)C3=CC=CC=C3
• Isomeric SMILES: CC/C(=C(\C1=CC=C(C=C1)OCCN(C)C)/C2=CC=C(C=C2)I)/C3=CC=CC=C3

Technology Process of 2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine

There total 9 articles about 2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine 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: 77.0%

dimethyl amine (124-40-3) + (Z)-1-<4-(2-chloroethoxy)phenyl>-1-(4-iodophenyl)-2-phenyl-1-butene (116057-74-0) → cis-4-Iodotamoxifen (116057-68-2)

Guidance literature:

In ethanol; for 40h; Heating;

DOI:10.1021/jm00132a006

Reference yield: 51.0%

(2-chloroethyl)dimethylamine hydrochloride (4584-46-7) + 1-(4-iodophenyl)-1-(4-hydroxyphenyl)-2-phenylbut-1-ene (186909-67-1) → 4-Iodotamoxifen (116057-66-0) + cis-4-Iodotamoxifen (116057-68-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 50 ℃; for 12h;

DOI:10.1016/j.bmc.2007.09.008

Reference yield: 44.0%

2-(dimethylamino)ethyl chloride (107-99-3) + 1-(4-iodophenyl)-1-(4-hydroxyphenyl)-2-phenylbut-1-ene (186909-67-1) → 4-Iodotamoxifen (116057-66-0) + cis-4-Iodotamoxifen (116057-68-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 50 ℃; for 13h;

DOI:10.1016/j.tetlet.2003.11.119

upstream raw materials:

dimethyl amine

(Z)-1-<4-(2-chloroethoxy)phenyl>-1-(4-iodophenyl)-2-phenyl-1-butene

2-(dimethylamino)ethyl chloride

1-(4-iodophenyl)-1-(4-hydroxyphenyl)-2-phenylbut-1-ene

Downstream raw materials:

4-Iodotamoxifen

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