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| CAS No.: | 911-45-5 |
|---|---|
| Name: | Clomifene |
| Molecular Structure: | |
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| 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 |
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- 16965-75-6
Dimethyl 1-Chloro-1-phenylmethanephosphonate
- 796-77-0
4-[2-(N,N-diethylamino)ethoxy]benzophenone
- 911-45-5
clomiphene
| 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 | Yield |
|---|---|
| With N-chloro-succinimide In chloroform for 18h; Heating; |
| 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 |
| 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 | 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 |
- 911-45-5
clomiphene
| 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 |
- 911-45-5
clomiphene
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide In dichloromethane for 6h; Reflux; Darkness; |
| 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
| Conditions | Yield |
|---|---|
| In methanol at 20℃; for 2h; |
| Conditions | Yield |
|---|---|
| In ethanol for 0.0833333h; Reflux; | 30.8 g |
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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. |