Allylestrenol

Base Information

• Chemical Name: Allylestrenol
• CAS No.: 432-60-0
• Molecular Formula: C21H32O
• Molecular Weight: 300.484
• European Community (EC) Number: 207-082-9
• NSC Number: 37723
• UNII: I47VB5DZ8O
• DSSTox Substance ID: DTXSID9022574
• Nikkaji Number: J2.042G
• Wikipedia: Allylestrenol
• Wikidata: Q531965
• NCI Thesaurus Code: C80270
• Metabolomics Workbench ID: 35411
• ChEMBL ID: CHEMBL3185133
• Mol file: 432-60-0.mol

Synonyms:Allylestrenol;Allyloestrenol;Gestanin;Gestanon;Turinal

Chemical Property of Allylestrenol

Chemical Property:

• Appearance/Colour: Powder
• Vapor Pressure: 2.92E-08mmHg at 25°C
• Melting Point: 78 - 81oC
• Refractive Index: 1.552
• Boiling Point: 405.4 °C at 760 mmHg
• PKA: 14.95±0.40(Predicted)
• Flash Point: 170.6 °C
• PSA: 20.23000
• Density: 1.04 g/cm³
• LogP: 5.25640
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 300.245315640
• Heavy Atom Count: 22
• Complexity: 492

Purity/Quality:

99% ^*data from raw suppliers

Allylestrenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34
• Recent EU Clinical Trials: Hur p?verkar Remeron alkoholkonsumtionen? How will Remeron influence alcohol consumption in high consumers?
• Uses: A synthetic steroid with progestational activity. Allylestrenol, is a synthetic sexualsteroid, that is used worldwide in case of endangered pregnancies.
• Therapeutic Function: Progestin; Antiandrogen

Technology Process of Allylestrenol

There total 2 articles about Allylestrenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ allylestrenol (432-60-0)

Guidance literature:

Reference yield:

allyllithium (3052-45-7) → allylestrenol (432-60-0)

Guidance literature:

Reference yield:

thianthrenylidene cyclohexylamine (61558-79-0) + allylestrenol (432-60-0) → 4-(cyclohexylamino)allylestrenol + C27H43NO

Guidance literature:

With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; trifluoroacetic anhydride; at 5 ℃; for 3h; Overall yield = 47 percent; Overall yield = 18.6 mg; Irradiation; Inert atmosphere;

DOI:10.1021/jacs.0c08248

upstream raw materials:

allyllithium

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