(17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one

Basic Information

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CAS Number

5630-53-5

Molecular Formula

C21H28O2

Molecular Weight

312.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

Melting Point

167-176°C

Boiling Point

447.4ºC at 760mmHg

Density

1.13g/cm3

Flash Point

190.6ºC

Solubility

DMSO: soluble15mg/mL, clear

Refractive Index

105 ° (C=0.54, CH2Cl2/Et2O)

Specific Rotation

+101° to +107° (c=0.5, CH2Cl2:Diethyl ether=1:1)

SMILES

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CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O

InChI

InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1

InChIKey

WZDGZWOAQTVYBX-XOINTXKNSA-N

LogP

3.88260

Complexity

636

Safety Information

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GHS Hazard Pictograms

H411

Hazard Statement

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 9 Class 9

Synonyms & References

English

(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one
Tibolonum [INN-Latin]
5630-53-5
TIBOLONE [MART.]
Liviella
HMS3649J14
AC-31722
NCGC00164632-01
Tibolone (1mg/ml in Acetonitrile)
MLS001424234
SR-01000763531
17-Hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one
SCHEMBL41172
TIBOLONE [EP IMPURITY]
KB-889
Tox21_112250_1
AKOS015963197
(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one
Tibolona
SR-01000946727
HMS2052K21
Tibolone (JAN/USAN/INN)
tibolone
HMS2090B10
TIBOLONE [VANDF]
Org-OD14
SR-01000763531-3
TIBOLONE [JAN]
TIBOLONE [MI]
Q413805
HMS2232B13

MDL Number

MFCD00864178

FAQ

What are the physical and chemical properties of (17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one (CAS: 5630-53-5)?

(17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one is a white to off-white crystalline solid with a molecular weight of approximately 330.46 g/mol. It has limited water solubility, typically requiring solvents like methanol or ethanol for dissolution. The compound is relatively stable under normal conditions but can degrade under acidic or basic conditions. It exhibits low reactivity towards common functional groups but can undergo reactions such as reduction or aromatization with appropriate reagents.

How is (17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one (CAS: 5630-53-5) typically synthesized?

(17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one is commonly synthesized through a series of reactions starting from a suitable steroidal precursor. The process involves hydroxylation, methylation, and alkynylation steps. Palladium catalysts are often used for the arylation and hydroxylation reactions, achieving high selectivity and yield. The final product is purified through recrystallization or column chromatography.

What industries use (17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one (CAS: 5630-53-5)?

(17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one is primarily used in the pharmaceutical industry for the synthesis of progestins and other hormonal compounds. It is also utilized in the production of certain sensors and as a research reagent in various scientific fields, including materials science and organic chemistry.

What precautions should be taken when handling (17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one (CAS: 5630-53-5)?

When handling (17alpha)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one, it is essential to wear appropriate personal protective equipment (PPE) such as gloves and lab coats to protect the skin and clothing. Work should be conducted in a well-ventilated area or under a fume hood. Spills should be cleaned up immediately using appropriate solvents and ensure proper disposal according to local regulations. Always refer to the Safety Data Sheet (SDS) for specific handling and storage instructions.