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 SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

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 Å² [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 Å²
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.