Dienestrol

Base Information

• Chemical Name: Dienestrol
• CAS No.: 13029-44-2
• Deprecated CAS: 22090-87-5
• Molecular Formula: C18H18 O2
• Molecular Weight: 266.34
• Hs Code.: 2907299090
• European Community (EC) Number: 201-519-7
• NSC Number: 756734
• UNII: RRW32X4U1F
• DSSTox Substance ID: DTXSID20873495
• Nikkaji Number: J150.533E,J425.306J,J8.078K
• Wikipedia: Dienestrol
• Wikidata: Q5274949
• NCI Thesaurus Code: C65377
• Pharos Ligand ID: G6CAXV47U2YV
• Metabolomics Workbench ID: 145621
• ChEMBL ID: CHEMBL1018
• Mol file: 13029-44-2.mol

Synonyms:4,4'-(Diethylideneethylene)diphenol;Dienestrol;Dienestrol, (E,E)-Isomer;Dienestrol, (Z,E)-Isomer;Dienestrol, (Z,Z)-Isomer;Dienoestrol;Oestrasid;Ortho Dienestrol;Synestrol

Chemical Property of Dienestrol

Chemical Property:

• Vapor Pressure: 8.07E-07mmHg at 25°C
• Melting Point: 224-226°C
• Refractive Index: 1.624
• Boiling Point: 395.4°Cat760mmHg
• PKA: 10.18±0.15(Predicted)
• Flash Point: 181.4°C
• PSA: 40.46000
• Density: 1.129g/cm³
• LogP: 4.60460
• Storage Temp.: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 266.130679813
• Heavy Atom Count: 20
• Complexity: 318

Purity/Quality:

98%Min ^*data from raw suppliers

E,E-Dienestrol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 40-48
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
• Isomeric SMILES: C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
• Uses: A metabolite of Diethylstilbestrol A metabolite of Diethylstilbestrol.

Technology Process of Dienestrol

There total 28 articles about Dienestrol 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: 88.0%

4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)bis(methoxybenzene) (70244-13-2) → dienestrol (13029-44-2)

Guidance literature:

4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)bis(methoxybenzene); With triethylsilane; tris(pentafluorophenyl)borate; In toluene; at 100 ℃; for 12h; Sealed tube; Inert atmosphere;

With hydrogenchloride; In ethanol; water; at 20 ℃; for 2h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.201909235

Reference yield:

diethylstilbestrol (56-53-1,8053-00-7) → Dienol (13029-44-2,35495-11-5,76156-28-0,84-17-3,24705-65-5,24730-13-0)

Guidance literature:

With sodium hydroxide; oxygen;

DOI:10.1021/ja01620a072

Reference yield:

4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)bis(methoxybenzene) (70244-13-2) → Dienol (13029-44-2,35495-11-5,76156-28-0,84-17-3,24705-65-5,24730-13-0)

Guidance literature:

With potassium hydroxide; at 220 ℃; isodienestrol;

DOI:10.1080/07315724.2002.10719192

upstream raw materials:

diethyl ether

chloroform

diethylstilbestrol

lead(IV) tetraacetate

Downstream raw materials:

Dienol

Clinestrol

3-ethyl-1-methyl-6-propionyloxy-2-(4-propionyloxy-phenyl)-indene

indanestrol

Refernces