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6533-00-2

6533-00-2 structural image
Product Name: Norgestrel
Formula: C21H28O2
Synonyms: Levonorgestrel;(±)-Norgestrel;(17α)-(±)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one;13β-Ethyl-17α-ethynyl-17β-hydroxygon-4-en-3-one;17α-Ethynyl-18-homo-19-nor-testosterone
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Crystals from methanol
Boiling Point 459.1
Melting Point 232-239
Solubility 2.05 mg/L
LogP 3.8
LogS -4.7
Optical Rotation Crystals, mp 238-232 °C. Specific optical rotation: +40.7 deg at 25 °C/D (CHCl3) /Norgetrel (+)-form/
Decomposition When heated to decomposition, it emits acrid smoke and irritating fumes.
Dissociation Constants 17.91,-1.5
Collision Cross Section 178.6 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Exclamation Mark
Irritant
GHS07

Health Hazard
GHS08
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P202:Do not handle until all safety precautions have been read and understood.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
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 312.4 g/mol
XLogP3 3.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 312.208930132 g/mol
Monoisotopic Mass 312.208930132 g/mol
Topological Polar Surface Area 37.3 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 609
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
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

Levonorgestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It is functionally related to a norgestrel. It is an enantiomer of a dexonorgestrel.

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