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72-33-3

72-33-3 structural image
Product Name: 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether
Formula: C21H26O2
Synonyms: (17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol;17α-Ethynyl-1,3,5(10)-estratriene-3,17β-diol 3-methyl ether;17α-Ethynylestradiol 3-methyl ether;3-Methoxy-17α-ethynylestradiol;NSC 84032
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Crystals from methanol or acetone
Melting Point 150.5 °C
Solubility In double-distilled water, 0.32 mg/L
Vapor Pressure 9.75x10-9
LogP log Kow = 4.61
Stability/Shelf Life The shelf life of Norinyl-1 tablets is 5 years.
Decomposition When heated to decomposition it emits acrid smoke and irritating fumes.

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07

Health Hazard
GHS08
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H351:Carcinogenicity
Precautionary Statement Codes P201:Obtain special instructions before use.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P308+P313:IF exposed or concerned: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 310.4 g/mol
XLogP3 4
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 310.193280068 g/mol
Monoisotopic Mass 310.193280068 g/mol
Topological Polar Surface Area 29.5 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 519
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

Mestranol is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It is functionally related to a 17beta-estradiol.