50-28-2
Product Name:
β-Estradiol
Formula:
C18H24O2
Synonyms:
β-Estradiol;17β-Estradiol;17β-Estradiol - CAS 50-28-2 - Calbiochem;3,17β-Dihydroxy-1,3,5(10)-estratriene;Dihydrofolliculin
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | White crystalline powder. Prisms from 80% alcohol |
| Odor | Odorless |
| Boiling Point | 445.9±45.0 |
| Melting Point | 173 |
| Solubility | 3.6 mg/L (at 27 °C) |
| LogP | 4.01 |
| Optical Rotation | Crystals from alcohol, mp 191-196 °C. Stable in air. Specific optical rotation: +58 deg at 25 °C/D to +63 deg at 25 °C/D (c = 2 in dioxane). Soluble in alcohol, acetone, dioxane; slightly soluble in ether, vegetable oils. /Estradiol 3-benzoate/ |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Caco2 Permeability | -4.77 |
| Dissociation Constants | 10.46±0.03 |
| Collision Cross Section | 159.7 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Other Experimental Properties | It occurs in two isomeric forms, alpha and beta. Beta-estradiol has the greatest physiological activity of any naturally occurring estrogen. The alpha-form is relatively inactive. |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H351:Carcinogenicity H362:Reproductive toxicity, effects on or via lactation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P263:Avoid contact during pregnancy/while nursing. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P273:Avoid release to the environment. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 272.4 g/mol |
|---|---|
| XLogP3 | 4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 272.177630004 g/mol |
| Monoisotopic Mass | 272.177630004 g/mol |
| Topological Polar Surface Area | 40.5 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 382 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
17beta-estradiol is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite, a mouse metabolite and a geroprotector. It is a 17beta-hydroxy steroid and an estradiol.