Basic information
- Name:
Estra-1,3,5(10)-triene-3,17-diol,(17a)-
- Superlist Name:
- Epiestradiol
- CAS No.:
57-91-0
- Molecular Structure:
- Formula:
- C18H24O2
- Molecular Weight:
- 272.42
- Synonyms:
- 17a-Estradiol (8CI);1,3,5-Estratriene-3,17a-diol;13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol;17-Epiestradiol;17a-Oestradiol;3,17-Dihydroxyestratriene;3,17a-Dihydroxyestra-1,3,5(10)-triene;3,17a-Dihydroxyoestra-1,3,5(10)-triene;Alfatradiol;Epiestrol;Estra-1,3,5(10)-triene-3,17a-diol;NSC 20293;Oestra-1,3,5(10)-triene-3,17a-diol;a-Estradiol;
- EINECS:
- 200-354-8
- Density:
- 1.17 g/cm3
- Melting Point:
- 176-180 °C(lit.)
- Boiling Point:
- 445.9 °C at 760 mmHg
- Flash Point:
- 209.6 °C
- Solubility:
- ethanol: 50 mg/mL, clear, colorless
- Appearance:
- White solid
- Hazard Symbols:
T, 
Xn- Risk Codes:
- 45-48-40
- Safety Description:
- 53-45-24/25-22 Details
- Transport Information:
- UN 2811 6.1/PG 2
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Specification
The Epiestradiol is an organic compound with the formula C18H24O2. The IUPAC name of this chemical is (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. With the CAS registry number 57-91-0, it is also named as 17-Epiestradiol. The product's category is Steroids. It is used in form of an ethanolic solution for topical application on the scalp. Similarly to other drugs against alopecia, topical or oral, it has to be applied continuously to prevent further hair loss.
Physical properties about Epiestradiol are: (1)ACD/LogP: 4.13; (2)ACD/LogD (pH 5.5): 4.13; (3)ACD/LogD (pH 7.4): 4.13; (4)ACD/BCF (pH 5.5): 811.75; (5)ACD/BCF (pH 7.4): 810.7; (6)ACD/KOC (pH 5.5): 4208.86; (7)ACD/KOC (pH 7.4): 4203.38; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 18.46 Å2; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 79.5 cm3; (14)Molar Volume: 232.6 cm3; (15)Polarizability: 31.51×10-24cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Density: 1.17 g/cm3; (18)Flash Point: 209.6 °C; (19)Enthalpy of Vaporization: 74.19 kJ/mol; (20)Boiling Point: 445.9 °C at 760 mmHg; (21)Vapour Pressure: 9.82E-09 mmHg at 25°C.
Uses of Epiestradiol: it can be used to produce 2-iodoestradiol at temperature of 60 °C. It will need reagent iodine, copper(II) acηte didydrate and solvent acetic acid with reaction time of 22 hours. The yield is about 64%.
When you are using this chemical, please be cautious about it as the following:
It may cause cancer and danger of serious damage to health by prolonged exposure. Please avoid exposure - obtain special instructions before use. Besides, this chemical has limited evidence of a carcinogenic effect. When you are using it, do not breathe dust and avoid contact with skin and eyes. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@H](O)CC[C@H]4[C@@H]2CC3)C
(2)InChI: InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
(3)InChIKey: VOXZDWNPVJITMN-SFFUCWETBJ
(4)Std. InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
(5)Std. InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N