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Afimoxifene
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Name

Afimoxifene

 EINECS N/A
CAS No. 68392-35-8 Density 1.092
PSA 32.70000 LogP 5.70170
Solubility N/A Melting Point 135-144°C
Formula C26H29 N O2 Boiling Point 514.4±50.0 °C(Predicted)
Molecular Weight 387.522 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes 63-20/21/22
Molecular Structure Molecular Structure of 68392-35-8 (Afimoxifene) Hazard Symbols N/A
Synonyms

Phenol,4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- (9CI); 4-OHT; 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol;Afimoxifene; TamoGel

Article Data 9

Afimoxifene Synthetic route

C37H34BrNO7

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
With water In methanol for 0.0333333h; Quantum yield; Photolysis;73%
4584-46-7

(2-chloroethyl)dimethylamine hydrochloride

91221-46-4

1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Stage #1: 1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene With caesium carbonate In N,N-dimethyl-formamide for 0.5h; Reflux;
Stage #2: (2-chloroethyl)dimethylamine hydrochloride In N,N-dimethyl-formamide at 120℃; for 7h;		67%
Stage #1: 1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene With caesium carbonate In N,N-dimethyl-formamide at 70 - 80℃; for 0.166667h;
Stage #2: (2-chloroethyl)dimethylamine hydrochloride In N,N-dimethyl-formamide for 1.75h;		30%
Stage #1: 1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene With caesium carbonate In N,N-dimethyl-formamide at 80℃; for 0.166667h;
Stage #2: (2-chloroethyl)dimethylamine hydrochloride In N,N-dimethyl-formamide at 80℃; for 5.5h;		13.6%
Stage #1: 1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene With caesium carbonate In N,N-dimethyl-formamide at 80℃; for 0.166667h;
Stage #2: (2-chloroethyl)dimethylamine hydrochloride In N,N-dimethyl-formamide at 80℃; for 5.5h;		13.6%
124-40-3

dimethyl amine

147323-02-2

E/Z-1-[4-(2-bromoethoxy)phenyl]-1-(4-hydroxyphenyl)-2-phenylbutene

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
In tetrahydrofuran at 60℃; for 43h;31%
91221-46-4

1,1-bis(4-hydroxyphenyl)-2-phenyl-1-butene

107-99-3

2-(dimethylamino)ethyl chloride

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide Inert atmosphere;24%
103-65-1

Propylbenzene

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: potassium tert-butoxide; n-butyllithium; tetramethylethylenediamine / hexane; tetrahydrofuran / 0.5 h / 20 °C
1.2: 97 percent / hexane; tetrahydrofuran / 4.5 h / -78 - 20 °C
2.1: 93 percent / aq. hydrochloric acid / ethanol; CH2Cl2 / Heating
3.1: 90 percent / aq. sodium hydroxide; tetrabutylammonium hydrogen sulfate / 18 h / 20 °C
4.1: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
5.1: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme
61002-54-8

4-hydroxy-4'-methoxybenzophenone

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: sodium hydride / dimethylformamide / 1 h / 0 °C
1.2: 95 percent / dimethylformamide / 2 h / 20 °C
2.1: potassium tert-butoxide; n-butyllithium; tetramethylethylenediamine / hexane; tetrahydrofuran / 0.5 h / 20 °C
2.2: 97 percent / hexane; tetrahydrofuran / 4.5 h / -78 - 20 °C
3.1: 93 percent / aq. hydrochloric acid / ethanol; CH2Cl2 / Heating
4.1: 90 percent / aq. sodium hydroxide; tetrabutylammonium hydrogen sulfate / 18 h / 20 °C
5.1: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
6.1: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme
115499-97-3

4-(methoxymethoxy)-4'-methoxybenzophenone

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: potassium tert-butoxide; n-butyllithium; tetramethylethylenediamine / hexane; tetrahydrofuran / 0.5 h / 20 °C
1.2: 97 percent / hexane; tetrahydrofuran / 4.5 h / -78 - 20 °C
2.1: 93 percent / aq. hydrochloric acid / ethanol; CH2Cl2 / Heating
3.1: 90 percent / aq. sodium hydroxide; tetrabutylammonium hydrogen sulfate / 18 h / 20 °C
4.1: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
5.1: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme
850256-19-8

E/Z-1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-2-phenylbutene

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 90 percent / aq. sodium hydroxide; tetrabutylammonium hydrogen sulfate / 18 h / 20 °C
2: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
3: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme
671791-56-3

1-(4-methoxymethoxyphenyl)-1-(4-methoxyphenyl)-2-phenylbutan-1-ol

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 93 percent / aq. hydrochloric acid / ethanol; CH2Cl2 / Heating
2: 90 percent / aq. sodium hydroxide; tetrabutylammonium hydrogen sulfate / 18 h / 20 °C
3: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
4: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme
850256-21-2

E/Z-1-[4-(2-bromoethoxy)phenyl]-1-(4-methoxyphenyl)-2-phenylbut-1-ene

68392-35-8

4-hydroxytamoxifen

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 57 percent / boron tribromide / CH2Cl2 / 4.5 h
2: 31 percent / tetrahydrofuran / 43 h / 60 °C
View Scheme

Afimoxifene Chemical Properties

Molecular Structure of Afimoxifene (CAS NO.68392-35-8):

IUPAC Name: 4-[(Z)-1-[4-(2-Dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]phenol 
Molecular Formula: C26H29NO2
Molecular Weight: 387.51 
Index of Refraction: 1.596
Molar Refractivity: 120.77 cm3
Molar Volume: 354.6 cm3
Surface Tension: 43.9 dyne/cm
Density: 1.092 g/cm3
Flash Point: 264.9 °C
Enthalpy of Vaporization: 81.57 kJ/mol
Boiling Point: 514.4 °C at 760 mmHg
Vapour Pressure: 3.35E-11 mmHg at 25 °C
Canonical SMILES: CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Isomeric SMILES: CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Classification Code: Estrogen Antagonists; Estrogen Receptor Modulators; Hormone Antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists

Afimoxifene Uses

 Afimoxifene (CAS NO.68392-35-8) is a selective estrogen receptor modulator whose active ingredient is 4-Hydroxytamoxifen which is identical to the active metabolite of tamoxifen.

Afimoxifene Specification

 Afimoxifene (CAS NO.68392-35-8), its Synonyms are 4-Hydroxytamoxifen ; 4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol ; Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, ; Phenol,4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- ; Phenol,4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- (9CI) ; 4-OHT ; TamoGel .

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