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Hexestrol | 84-16-2

Product name:Hexestrol

CAS No:84-16-2
MF:C18H22O2
MW:270.366085529327
MDL:MFCD00068996
CID:94709
PubChem ID:87567163
Introduction
Hexestrol is a non steroidal synthetic estrogen, which has a strong effect on estrogen receptor ER α And ER β The Ki values of both are 0.06 nm Hexestrol can be used to study the diseases caused by estrogen deficiency and increase the body weight of cattle
Names and Identifiers
  • Hexestrol
  • Hexoestrolum
  • (R*,S*)-4,4'-(1,2-diethyl-1,2-ethanediyl)bis-phenol
  • 3,4-Bis(p-hydroxyphenyl)hexane
  • 4,4'-(1,2-Diethylethylene)diphenol
  • Estra-Plex
  • Estrifar
  • Estronal
  • Extra-Plex
  • Hexoestrol
  • Hexron
  • meso-3,4-Bis-(4-hydroxy-phenyl)-hexan
  • meso-3,4-bis-(4-hydroxyphenyl)hexane
  • Sinestrol
  • Synestrol
  • Synthovo
  • Vitestrol
  • Cycloestrol
  • Erythrohexestrol
  • Hexanoestrol
  • Hexestrofen
  • Hormoestrol
  • Mesohexestrol
  • NSC 9894
  • Synoestrol
  • Syntrogene
  • meso-3,4-Bis(p-hydroxyphenyl)-n-hexane
  • meso-3,4-Di(p-hydroxyphenyl)-n-hexane
  • meso-Hexestrol
  • rel-4,4'-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bisphenol
  • Threo-hexestrol
  • Dihydrostilbestrol
  • Erythro-hexestrol
  • Dihydro-stilbestro
  • Hexestrol (VAN)
  • meso hexestrol
  • Hexestrol(Bibenzyl)
  • 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
  • E
  • Phenol, 4,4′-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- (ZCI)
  • Phenol, 4,4′-(1,2-diethylethylene)di-, meso- (8CI)
  • rel-4,4′-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bis[phenol] (ACI)
  • MeSH ID: D006589
  • MDL:MFCD00068996
  • InChIKey:PBBGSZCBWVPOOL-HDICACEKSA-N
  • Inchi:1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
  • SMILES:[C@@H](C1C=CC(O)=CC=1)(CC)[C@@H](C1C=CC(O)=CC=1)CC
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 270.16200
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Rotatable Bond Count: 5
  • Monoisotopic Mass: 270.16198
  • Heavy Atom Count: 20
  • Complexity: 235
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 5.2
  • Tautomer Count: 3
  • Surface Charge: 0
  • Topological Polar Surface Area: 40.5

Experimental Properties

  • LogP: 4.78520
  • PSA: 40.46000
  • Merck: 4701
  • Refractive Index: 1.4800 (estimate)
  • Boiling Point: 353.48°C (rough estimate)
  • Melting Point: 184.0 to 188.0 deg-C
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C
  • Flash Point: 181.6 °C
  • Color/Form: It is a white, odourless crystalline powder.
  • Solubility: It is easily soluble in ether, acetone, ethanol, methanol, vegetable oil and alkali solution, slightly soluble in benzene and chloroform, and almost insoluble in water and dilute mineral acid
  • Sensitiveness: Sensitive to light
  • Density: 1.093
Security Information
  • Symbol: GHS08
  • RTECS:SL0560850
  • WGK Germany:2
  • Safety Instruction:S53-S45
  • Risk Phrases:R45
  • שלט טובין מסוכן: T T
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H350
  • Warning Statement:P201-P308+P313
  • Prompt:dangerous
  • Storage Condition:Sealed in dry,Room Temperature(BD133331)
  • Hazard Category Code:45
  • Signal Word:Danger
Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Hydrogen peroxide ,  Manganese sulfate Catalysts: Manganese peroxidase Solvents: Water ;  1 h, pH 4.5, rt
Reference
Degradation of bisphenol A by the lignin-degrading enzyme, manganese peroxidase, produced by the white-rot basidiomycete, Pleurotus ostreatus
Hirano, Taeko; Honda, Yoichi; Watanabe, Takashi; Kuwahara, Masaaki, Bioscience, 2000, 64(9), 1958-1962

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium dihydroxide Solvents: Ethanol ;  0.1 MPa, rt
Reference
Cobalt-Catalyzed Arylzincation of Alkynes
Murakami, Kei; Yorimitsu, Hideki; Oshima, Koichiro, Organic Letters, 2009, 11(11), 2373-2375

Synthetic Circuit 3

Reaction Conditions
Reference
1-Dehydrohexestrol. Synthesis of a precursor for the preparation of tritium-labeled hexestrol derivatives and its use in a new, convenient synthesis of tritium-labeled o-azidohexestrol
Goswami, Ramanuj; Kilbourn, Michael R.; Katzenellenbogen, John A., Journal of Labelled Compounds and Radiopharmaceuticals, 1981, 18(3), 407-18

Synthetic Circuit 4

Reaction Conditions
1.1 Reagents: Boron tribromide Solvents: Dichloromethane ;  -72 °C; -72 °C → rt; 3.5 h, rt
1.2 Solvents: Water ;  cooled
Reference
Regioselective and Stereoselective Heck-Matsuda Arylations of Trisubstituted Allylic Alkenols and Their Silyl and Methyl Ether Derivatives To Access Two Contiguous Stereogenic Centers: Expanding the Redox-Relay Process and Application in the Total Synthesis of meso-Hexestrol
Frota, Carlise; Polo, Ellen Christine; Esteves, Henrique; Duarte Correia, Carlos Roque, Journal of Organic Chemistry, 2018, 83(4), 2198-2209
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