2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

Base Information

• Chemical Name: 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
• CAS No.: 77588-46-6
• Molecular Formula: C26H28 Cl N O
• Molecular Weight: 405.95962
• Nikkaji Number: J254.118A
• ChEMBL ID: CHEMBL316204
• Mol file: 77588-46-6.mol

Synonyms:4-chlorotamoxifen;para-chlorotamoxifen

Chemical Property of 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

Chemical Property:

• Vapor Pressure: 1.94E-10mmHg at 25°C
• Boiling Point: 508°C at 760 mmHg
• Flash Point: 261°C
• PSA: 12.47000
• Density: 1.102g/cm³
• LogP: 6.64950
• XLogP3: 7.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 405.1859422
• Heavy Atom Count: 29
• Complexity: 495

Purity/Quality:

99%min ^*data from raw suppliers

CHLOROTAMOXIFEN 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)Cl)C3=CC=CC=C3
• Isomeric SMILES: CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC=C(C=C2)Cl)/C3=CC=CC=C3

Technology Process of 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

There total 4 articles about 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine 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: 86.0%

dimethyl amine (124-40-3) + (E)-1-<4-(2-chloroethoxy)phenyl>-(4-chlorophenyl)-2-phenyl-1-butene (121887-40-9) → trans-4-Chlorotamoxifen (77588-46-6)

Guidance literature:

In ethanol; for 40h; Heating;

DOI:10.1021/jm00132a006

Reference yield:

1--2-phenyl-butan-1-one (103628-22-4) → trans-4-Chlorotamoxifen (77588-46-6)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether

2: conc. HCl / ethanol / 4 h / Heating

3: 86 percent / ethanol / 40 h / Heating

With hydrogenchloride; In diethyl ether; ethanol;

DOI:10.1021/jm00132a006

Reference yield:

(4-chlorphenyl)magnesium bromide (873-77-8) → trans-4-Chlorotamoxifen (77588-46-6)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether

2: conc. HCl / ethanol / 4 h / Heating

3: 86 percent / ethanol / 40 h / Heating

With hydrogenchloride; In diethyl ether; ethanol;

DOI:10.1021/jm00132a006

upstream raw materials:

dimethyl amine

(E)-1-<4-(2-chloroethoxy)phenyl>-(4-chlorophenyl)-2-phenyl-1-butene

1--2-phenyl-butan-1-one

(4-chlorphenyl)magnesium bromide

Refernces