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Clomifene
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Name

Clomifene

 EINECS 213-008-6
CAS No. 911-45-5 Density 1.104 g/cm3
PSA 12.47000 LogP 6.56260
Solubility N/A Melting Point 117.25°C
Formula C26H28ClNO Boiling Point 509 °C at 760 mmHg
Molecular Weight 405.967 Flash Point 261.634 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 911-45-5 (Clomifene) Hazard Symbols N/A
Synonyms

Triethylamine,2-[p-(2-chloro-1,2-diphenylvinyl)phenoxy]- (7CI,8CI);1-(p-b-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene;2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine;2-[p-(b-Chloro-a-phenylstyryl)phenoxy]triethylamine;Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-;Clomiphene;Clomiphene B;

Article Data 13

Clomifene Synthetic route

16965-75-6

Dimethyl 1-Chloro-1-phenylmethanephosphonate

796-77-0

4-[2-(N,N-diethylamino)ethoxy]benzophenone

911-45-5

clomiphene

Conditions
ConditionsYield
With tert.-butyl lithium 1.) THF/pentane, -78 deg C, 30 min; 2.) THF, reflux; Yield given. Multistep reaction;
97813-50-8

cis-1,2-Diphenyl-1-<4-(2-diethylaminoethoxy)phenyl>ethylene hydrochloride

911-45-5

clomiphene

Conditions
ConditionsYield
With N-chloro-succinimide In chloroform for 18h; Heating;
773-47-7

dimethyl benzylphosphonate

911-45-5

clomiphene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 96 percent / chlorination
2: 1.) tert-butyllithium / 1.) THF/pentane, -78 deg C, 30 min; 2.) THF, reflux
View Scheme
100-44-7

benzyl chloride

911-45-5

clomiphene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 72 percent / 20 h / Heating
2: 96 percent / chlorination
3: 1.) tert-butyllithium / 1.) THF/pentane, -78 deg C, 30 min; 2.) THF, reflux
View Scheme
73404-00-9

1-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethanol

911-45-5

clomiphene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sulfuric acid / dichloromethane / 1 h / 0 - 20 °C
2.1: N-chloro-succinimide / dichloromethane / 32 h / 20 °C
2.2: 0.5 h / 20 °C / pH 8 - 9
View Scheme

2-{4-[(Z)-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanaminium hydrogen sulfate

911-45-5

clomiphene

Conditions
ConditionsYield
Stage #1: 2-{4-[(Z)-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanaminium hydrogen sulfate With N-chloro-succinimide In dichloromethane at 20℃; for 32h;
Stage #2: With sodium hydrogencarbonate In dichloromethane; water at 20℃; for 0.5h; pH=8 - 9;		6.86 g

N,N-diethyl-2-[4-(1,2-diphenylvinyl)phenoxy]ethylamine hydrochloride

911-45-5

clomiphene

Conditions
ConditionsYield
With N-chloro-succinimide In dichloromethane for 6h; Reflux; Darkness;
911-45-5

clomiphene

7599-79-3

clomiphene citrate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: methanol / 2 h / 20 °C
2.1: ammonia / ethyl acetate
2.2: 1 h / 20 °C
View Scheme
35193-63-6, 35193-64-7, 39648-67-4, 50574-52-2

1,1'-binaphthyl-2,2'-diyl hydrogenphosphate

911-45-5

clomiphene

ethanamine, 2-[4-[(1E)-2-chloro-1,2-diphenyl ethenyl]phenoxy]-N,N-diethyl-, (±)-1,1‘-binaphthyl-2,2’-diylhydrogenphosphate

Conditions
ConditionsYield
In methanol at 20℃; for 2h;
911-45-5

clomiphene

77-92-9

citric acid

50-41-9

clomifene citrate

Conditions
ConditionsYield
In ethanol for 0.0833333h; Reflux;30.8 g

Clomifene Specification

The Clomifene, with the CAS registry number 911-45-5, is also known as 2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine. Its EINECS number is 213-008-6. This chemical's molecular formula is C26H28ClNO and molecular weight is 405.96. What's more, its systematic name is 2-[4-(2-Chloro-1,2-diphenylvinyl)phenoxy]-N,N-diethylethanamine. Its classification codes are: (1)Estrogen Antagonists; (2)Estrogen Receptor Modulators; (3)Fertility Agents; (4)Fertility agents, female; (5)Hormone; (6)Hormone Antagonists; (7)Hormones, Hormone Substitutes, and Hormone Antagonists; (8)Human Data; (9)Mutation data; (10)Reproductive Control Agents; (11)Reproductive Effect; (12)Selective Estrogen Receptor Modulators; (13)Tumor data. This chemical is a triphenyl ethylene stilbene derivative which is an estrogen agonist or antagonist depending on the target tissue. Clomifene is a mixture of two geometric isomers, enclomifene (E-clomifene) and zuclomifene (Z-clomifene). It is used mainly in female infertility, in turn mainly as ovulation induction to reverse oligoovulation or anovulation such as in infertility in polycystic ovary syndrome, as well as being used for ovarian hyperstimulation, such as part of an in vitro fertilization procedure.

Physical properties of Clomifene are: (1)ACD/LogP: 5.847; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 14.48; (6)ACD/BCF (pH 7.4): 129.91; (7)ACD/KOC (pH 5.5): 31.98; (8)ACD/KOC (pH 7.4): 286.81; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 123.742 cm3; (15)Molar Volume: 367.622 cm3; (16)Polarizability: 49.055×10-24cm3; (17)Surface Tension: 42.13 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 261.634 °C; (20)Enthalpy of Vaporization: 77.945 kJ/mol; (21)Boiling Point: 509 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(c1ccccc1)=C(c2ccc(OCCN(CC)CC)cc2)c3ccccc3
(2)Std. InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
(3)Std. InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 390mg/kg (390mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 20, Pg. 419, 1961.
mouse LD50 oral 1700mg/kg (1700mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 20, Pg. 419, 1961.
rat LD50 oral 5750mg/kg (5750mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 14(8), Pg. 1293, 1972.
women TDLo oral 5mg/kg/5D-I (5mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, IRRITATIVE: AFTER SYSTEMIC EXPOSURE" British Medical Journal. Vol. 292, Pg. 380, 1986.

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