CAS No.911-45-5,Clomifene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	911-45-5
Name:	Clomifene
Article Data:	13

Formula:	C₂₆H₂₈ClNO
Molecular Weight:	405.967
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;
EINECS:	213-008-6
Density:	1.104 g/cm³
Melting Point:	117.25°C
Boiling Point:	509 °C at 760 mmHg
Flash Point:	261.634 °C
PSA:	12.47000
LogP:	6.56260

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

Conditions	Yield
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

Conditions	Yield
With N-chloro-succinimide In chloroform for 18h; Heating;

: 773-47-7
dimethyl benzylphosphonate

: 911-45-5
clomiphene

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With N-chloro-succinimide In dichloromethane for 6h; Reflux; Darkness;

: 911-45-5
clomiphene

: 7599-79-3
clomiphene citrate

Conditions

Conditions	Yield
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

Conditions	Yield
In methanol at 20℃; for 2h;

: 911-45-5
clomiphene

: 77-92-9
citric acid

: 50-41-9
clomifene citrate

Conditions

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

Total:41 Page 1 of 2 1 2 Next>>

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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.