CAS No.50-50-0,Estradiol benzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50-50-0
Name:	Estradiol benzoate
Article Data:	20

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

Synthetic route

: 644-32-6
dibenzoyl disulfide

: 50-28-2
estradiol

: 50-50-0
Estradiol 3-benzoate

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane at 20℃; for 1h;	92%

: (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

: 50-50-0
Estradiol 3-benzoate

Conditions

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%

: 2393-53-5
estrone 3-benzoate

: 50-50-0
Estradiol 3-benzoate

Conditions

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

Conditions	Yield
In dichloromethane at -78℃; for 2.5h;	A 72% B 12%
In dichloromethane at -78℃; for 1h;	A 72% B 12%

...Expand

: 2393-53-5
estrone 3-benzoate

A: 50-28-2
estradiol

B: 50-50-0
Estradiol 3-benzoate

Conditions

Conditions	Yield
With 1,4-dioxane; methanol; sodium tetrahydroborate
With potassium borohydride In ethanol at 20℃; for 4h;

: 50-28-2
estradiol

: 98-88-4
benzoyl chloride

: 50-50-0
Estradiol 3-benzoate

Conditions

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;

3-benzoyloxy-estratrien-(1.3.5(10))-one-(17): 3-benzoyloxy-estratrien-(1.3.5(10))-one-(17)

: 50-50-0
Estradiol 3-benzoate

Conditions

Conditions	Yield
With ethanol; nickel-chromium catalyst at 120℃; Hydrogenation.unter Druck;

3-benzoyloxy-estratrien-(1.3.5(10))-one-(17): 3-benzoyloxy-estratrien-(1.3.5(10))-one-(17)

A: 50-50-0
Estradiol 3-benzoate

B 3-benzoyloxy-estratrien-(1.3.5(10))-ol-(17α): 3-benzoyloxy-estratrien-(1.3.5(10))-ol-(17α)

Conditions

Conditions	Yield
With aluminum isopropoxide; isopropyl alcohol

: 98-88-4
benzoyl chloride

O5-benzoyl-O1,O2-isopropyliden-β-D-arabinofuranose: O5-benzoyl-O1,O2-isopropyliden-β-D-arabinofuranose

: 50-50-0
Estradiol 3-benzoate

Conditions

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

: 53-16-7
Estrone

: 50-50-0
Estradiol 3-benzoate

Conditions

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

Raw Materials

53-16-7

2393-53-5

50-28-2

98-88-4

846-48-0

Downstream Products

13885-31-9

93-58-3

93-89-0

50-28-2

Total:210 Page 1 of 6 1 2 3 4 5 6 Next>>

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Consensus Reports

IARC Cancer Review: Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 , 1979,p. 279.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

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