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| CAS No.: | 50-50-0 |
|---|---|
| Name: | Estradiol benzoate |
| Molecular Structure: | |
|
|
|
| Formula: | C25H28O3 |
| Molecular Weight: | 376.496 |
| Synonyms: | Estradiol,3-benzoate (8CI);1,3,5(10)-Estratriene-3,17b-diol 3-benzoate;17b-Estradiol3-benzoate;17b-Estradiol benzoate;Agofollin Depot;Benzhormovarine;Benzoestrofol;De Graafina;Diffollisterol;Dimenformon benzoate;Eston B;Estradiol benzoate;Estrogin;Femestrone;Graafina;Gynformone;Hormogynon;Ovasterol B;Ovocyclin Benzoate;Ovocyclin M;Pelanin benzoate;Primogyn B;Progynonbenzoate;Solestro; |
| EINECS: | 200-043-7 |
| Density: | 1.185 g/cm3 |
| Melting Point: | 191-198 °C(lit.) |
| Boiling Point: | 531.2 °C at 760 mmHg |
| Flash Point: | 212 °C |
| Solubility: | 0.4mg/L(25 oC) |
| Hazard Symbols: |
 T
|
| Risk Codes: | 60-61-40 |
| Safety: | 53-22-36/37/39-45 |
| PSA: | 46.53000 |
| LogP: | 5.12280 |
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| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 20℃; for 1h; | 92% |
- 50-50-0
Estradiol 3-benzoate
| Conditions | Yield |
|---|---|
| Stage #1: (8R,9S,13S,14S,17S)-17-[(4-methoxybenzyl)oxy]-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate With sodium hydrogencarbonate; bis-[(trifluoroacetoxy)iodo]benzene; meso-2,5-bis(methoxycarbonyl)-2,5-dimethylpyrrolidine-1-oxyl In dichloromethane at 20℃; for 2h; Stage #2: With water In dichloromethane chemoselective reaction; | 91% |
| Conditions | Yield |
|---|---|
| With potassium borohydride; Aliquat 336 In water at 20℃; for 6.5h; | 85% |
- 50-28-2
estradiol
- 36967-85-8
benzoyl triflate
A
- 4147-13-1
estra-1,3,5(10)-triene-3,17β-diol dibenzoate
B
- 50-50-0
Estradiol 3-benzoate
| Conditions | Yield |
|---|---|
| In dichloromethane at -78℃; for 2.5h; | A 72% B 12% |
| In dichloromethane at -78℃; for 1h; | A 72% B 12% |
| Conditions | Yield |
|---|---|
| With 1,4-dioxane; methanol; sodium tetrahydroborate | |
| With potassium borohydride In ethanol at 20℃; for 4h; |
| Conditions | Yield |
|---|---|
| With alkaline solution | |
| Stage #1: estradiol With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate In dichloromethane; water Stage #2: benzoyl chloride In dichloromethane; water at 22℃; for 2h; Reagent/catalyst; | |
| With triethylamine In dichloromethane at 20℃; for 4h; Inert atmosphere; |
- 50-50-0
Estradiol 3-benzoate
| Conditions | Yield |
|---|---|
| With ethanol; nickel-chromium catalyst at 120℃; Hydrogenation.unter Druck; |
A
- 50-50-0
Estradiol 3-benzoate
| Conditions | Yield |
|---|---|
| With aluminum isopropoxide; isopropyl alcohol |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 66 percent / 1) 0 deg C, 2) 20 h, room temperature 2: 12 percent / CH2Cl2 / 2.5 h / -78 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ethanol; nickel catalyst / 120 °C / 14710.2 Torr / Hydrogenation 2: aqueous alkaline solution View Scheme | |
| Multi-step reaction with 2 steps 1: ethanol; sodium 2: aqueous alkaline solution View Scheme |
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Consensus Reports
Specification
The Estradiol 3-benzoate with cas registry number of 50-50-0 is also known as Estradiol benzoate; 17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate. It has a superlist name which is called Oestradiol 3-benzoate. This chemical belongs to several categories: Hormone; Biochemistry; Hydroxysteroids; Steroids. It has an EINECS registry number which is 200-043-7.
The physical properties about this chemical are: (1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 109.26 cm3; (8)Molar Volume: 317.6 cm3; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.185 g/cm3; (11)Flash Point: 212 °C; (12)Enthalpy of Vaporization: 84.91 kJ/mol; (13)Boiling Point: 531.2 °C at 760 mmHg; (14)Vapour Pressure: 4.08E-12 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1;
(2)Smiles: C1[C@@H]2[C@@H](c3c(cc(OC(c4ccccc4)=O)cc3)C1)CC[C@@]1([C@H]2CC[C@H]1O)C