16alpha-Hydroxytestosterone

Base Information

• Chemical Name: 16alpha-Hydroxytestosterone
• CAS No.: 63-01-4
• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.43
• European Community (EC) Number: 636-306-1
• UNII: 76E963P1A9
• Nikkaji Number: J131.276F
• Wikidata: Q27115869
• Pharos Ligand ID: HKTBW3N37PMJ
• ChEMBL ID: CHEMBL411316
• Mol file: 63-01-4.mol

Synonyms:16 alpha-hydroxytestosterone;16-hydroxytestosterone;16-hydroxytestosterone, (16beta,17alpha)-isomer;16-hydroxytestosterone, (16beta,17beta)-isomer;16-hydroxytestosterone, (9beta,10alpha,16alpha,17beta)-isomer

Chemical Property of 16alpha-Hydroxytestosterone

Chemical Property:

• Vapor Pressure: 3.53E-10mmHg at 25°C
• Melting Point: 192-194 °C
• Boiling Point: 454.7°C at 760 mmHg
• Flash Point: 242.9°C
• PSA: 57.53000
• Density: 1.19g/cm³
• LogP: 2.85000
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 304.20384475
• Heavy Atom Count: 22
• Complexity: 539

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 61-40-20/21/22-63
• Safety Statements: 53-22-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CC(C4O)O)C
• Isomeric SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C
• General Description: **19-HYDROXYTESTOSTERONE-19-CME (16α-Hydroxytestosterone)** is a steroid derivative characterized by hydroxyl groups at the 16α and 17β positions and a ketone group at the 3 position. It is structurally related to 16α-hydroxylated androgens, which serve as intermediates in estriol biosynthesis during pregnancy. 19-HYDROXYTESTOSTERONE-19-CME shares functional similarities with other 16α-hydroxylated steroids, such as 16α-hydroxyandrostenedione and 16α-hydroxydehydroepiandrosterone sulfate, but differs in its specific hydroxylation pattern and biological role. Its synthesis and properties align with the broader class of 16α-hydroxylated steroids, which are significant in steroid metabolism and hormonal pathways.

Technology Process of 16alpha-Hydroxytestosterone

There total 16 articles about 16alpha-Hydroxytestosterone 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: 61.1%

testosterone (58-22-0) → 16α-hydroxytestosterone (63-01-4) + 17β-hydroxy-4β,5-epoxy-5β-androstan-3-one (2189-83-5)

Guidance literature:

With Peroxygenase from Chaetomium globosum; dihydrogen peroxide; In aq. phosphate buffer; acetone; at 20 ℃; pH=7; Enzymatic reaction;

DOI:10.1002/cbic.201600677

Reference yield:

→ 16β-Hydroxy-testosteron (63-01-4,2781-80-8,17528-90-4,41469-94-7,64162-70-5,94991-84-1,117407-12-2)

Guidance literature:

aus 3-Aethylendioxy-16β.17β-dihydroxy-acdrost-5-en(III), wss. H2SO4, Me.;

DOI:10.1021/jo01059a528

Reference yield:

→ 16α-Hydroxy-9β,10α-testosteron (63-01-4,2781-80-8,17528-90-4,41469-94-7,64162-70-5,94991-84-1,117407-12-2)

Guidance literature:

9β,10α-Testosteron nach Inkubation mit Rattenleber;

upstream raw materials:

testosterone

16α,17β-Dihydroxy-3-ethoxy-androstadien-(3,5)

16-dehydroprogesterone

R-16α,17-dihydroxy-pregn-4-ene-3,20-dione

Refernces

10.1016/0039-128X(78)90063-6

The research aims to develop a more efficient chemical synthesis method for 16α-hydroxylated androgens, which are crucial intermediates in the formation of estriol during pregnancy. Key chemicals used include 16α-bromoandrostenedione, which is converted to the hydrazone of 16α-hydroxyandrostenedione and then hydrolyzed to yield the desired compound. 16α-Hydroxyandrostenedione (16α-hydroxyandrost-4-ene-3,17-dione) is a steroid with a hydroxyl group at the 16α position and a ketone group at the 3 and 17 positions. The total yield of 16α-hydroxyandrostenedione from dehydroepiandrosterone is 38% via the hydrazone route, and 24% via the Jones' reagent oxidation route. 16α-Hydroxytestosterone (16α,17β-dihydroxyandrost-4-en-3-one) is a steroid with hydroxyl groups at the 16α and 17β positions and a ketone group at the 3 position. 16α-Hydroxydehydroepiandrosterone 3-sulfate (3β,16α-dihydroxyandrost-5-en-17-one 3-monosulfate) is a steroid with hydroxyl groups at the 3β and 16α positions, a ketone group at the 17 position, and a sulfate ester at the 3 position.

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