Allylestrenol

Iupac Name：(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,
14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

CAS No.: 432-60-0

Molecular Weight：300.47818

Modify Date.: 2024-03-10 10:18

Introduction:

Allylestrenol, a synthetic sexualsteroid, is used worldwide in case of endangered pregnancies.

Solid

Allylestrenol is a steroid. It derives from a hydride of an estrane.|A synthetic steroid with progestational activity. It is widely marketed throughout Europe, including Russia and many other European countries, and is also available in Japan, Hong Kong, India, Bangladesh, Indonesia, and much of Southeast Asia, though notably not in the United States or Canada.|A synthetic steroid with progestational activity.

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1. Names and Identifiers

: 1.1 Name; Allylestrenol; 1.2 Synonyms; (17β)-17-(2-Propen-1-yl)estr-4-en-17-ol (1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]-3-buten-1-ol 17a-Allyl-17b-hydroxy-D4-estren 17a-Allyl-4-oestren-17b-ol 17a-Allylestr-4-en-17b-ol 17a-Allylestrenol 17α-Allyl-17β-hydroxy-Δ4-estren 17α-Allyl-4-oestren-17β-ol 17α-Allylestr-4-en-17β-ol 17α-Allylestrenol allyloestrenol Estr-4-en-17b-ol, 17-allyl- (6CI,8CI) Estr-4-en-17-ol, 17-(2-propen-1-yl)-, (17β)- Estr-4-en-17-ol, 17-(2-propenyl)-, (17β)- Estr-4-en-17-ol,17-(2-propen-1-yl)-, (17b)- Estr-4-en-17-ol,17-(2-propenyl)-, (17b)- (9CI) Estr-4-en-17β-ol, 17-allyl- Gestanin Gestanol Gestanon NSC 37723 Orageston Turinal; View all

1.3 CAS No.: 432-60-0

1.4 CID: 235905

1.5 EINECS(EC#): 207-082-9

1.6 Molecular Formula: C21H32O (isomer)

1.7 Inchi: InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

1.8 InChIkey: ATXHVCQZZJYMCF-XUDSTZEESA-N

1.9 Canonical Smiles: CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34

1.10 Isomers Smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34

2. Properties

2.1 Density: 1.04

2.1 Melting point: 78 - 81oC

2.1 Boiling point: 405.4 oC at 760 mmHg

2.1 Refractive index: 1.552

2.1 Flash Point: 170.6 oC

2.1 Precise Quality: 300.24500

2.1 PSA: 20.23000

2.1 logP: 5.25640

2.1 Appearance: Solid

2.2 Color/Form: Powder

2.3 pKa: 14.95±0.40(Predicted)

2.4 Water Solubility: 5.58e-04 g/L

3. Use and Manufacturing

3.1 Usage: A synthetic steroid with progestational activity.

4. Safety and Handling

4.1 Hazard Declaration: H302

4.1 Caution Statement: P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P308+P313, P312, P322, P330, P363, P405, P501

4.1 RTECS: KG7960000

4.1 Safety: Human reproductive effects. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.

4.2 Specification: ?Allylestrenol (CAS NO.432-60-0), its Synonyms are 17-(2-Propenyl)estr-4-en-17-ol ; 17-Hydroxy-17-alpha-allyl-4-estrene ; 17-alpha-Allyl-17-beta-hydroxy-4-estrene ; 17-alpha-Allyl-17-beta-hydroxy-delta(sup 4)-estren ; 17-alpha-Allyl-3-deoxy-19-nortestosterone ; 17-alpha-Allyl-4-oestrene-17-beta-ol ; 19-Nor-17-alpha-preg-4-en-17-ol, 21-methylene- ; 21-Methylene-19-nor-17-alpha-preg-4-en-17-ol ; 3-Deoxy-17-alpha-allyl-19-nortestosterone ; Allylestrenolum ; Estrenol, allyl- ; Gestanin ; Organon ; Turinal .

4.3 Toxicity: Oral-Mouse LD50: >640 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H351 Suspected of causing cancer H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

432-60-0Total: 1 Synthesis Route

3052-45-7

432-60-0 193 Suppliers

Literatures:
de Winter et al. Chemistry and Industry (London, United Kingdom), 1959 , p. 905
Yield: null

7. Precursor and Product

precursor:

3052-45-7

8. Other Information

8.0 Storage features: Treasury is ventilated, low temperature and dry; stored separately from food materials

8.1 Mesh: Compounds that interact with PROGESTERONE RECEPTORS in target tissues to bring about the effects similar to those of PROGESTERONE. Primary actions of progestins, including natural and synthetic steroids, are on the UTERUS and the MAMMARY GLAND in preparation for and in maintenance of PREGNANCY. (See all compounds classified as Progestins.)

8.2 Absorption: The glucuronide and sulfate conjugates of pregnanediol and pregnanolone are excreted in the urine and bile. Progesterone metabolites which are excreted in the bile may undergo enterohepatic recycling or may be excreted in the feces. Progesterone metabolites are excreted mainly by the kidneys.

8.3 Mesh Entry Terms: Allylestrenol

8.4 Use Classification: Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

9. Computational chemical data

Molecular Weight: 300.47818g/mol
Molecular Formula: C₂₁H₃₂O
Compound Is Canonicalized: True
XLogP3-AA: 5.3
Exact Mass: 300.245315640
Monoisotopic Mass: 300.245315640
Complexity: 492
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 22
Defined Atom Stereocenter Count: 6
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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