Cas no 81267-65-4 (Phenoxodiol)

Phenoxodiol structure
Phenoxodiol structure
Product Name:Phenoxodiol
CAS No:81267-65-4
MF:C15H12O3
MW:240.253984451294
MDL:MFCD06636630
CID:60318
PubChem ID:329798852
Update Time:2024-10-27

Phenoxodiol Chemical and Physical Properties

Names and Identifiers

    • 3-(4-Hydroxyphenyl)-2H-chromen-7-ol
    • Dehydroequol
    • 3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol
    • Phenoxodiol
    • 4',7-dihydroxy-3-phenyl-3,4-dehydrochroman
    • 4',7-dihydroxyisoflav-3-ene
    • 7-hydroxy-3-(4-hydroxy-phenyl)-2H-1-benzopyran
    • Haginin E
    • Idronoxil
    • NV-06
    • NV 06
    • SCHEMBL149612
    • ZZUBHVMHNVYXRR-UHFFFAOYSA-N
    • BDBM50419932
    • NCGC00346822-01
    • Phenoxodiol, >=98% (HPLC)
    • 995FT1W541
    • NCGC00346822-02
    • MLS006010720
    • 81267-65-4
    • Idronoxil (USAN/INN)
    • Idronoxil;Dehydroequol;Haginin E
    • Haganin E
    • s9634
    • CHEMBL1957038
    • Idronoxil [USAN:INN]
    • Idronoxil [USAN]
    • DB04915
    • MS-23403
    • UNII-995FT1W541
    • NOX-66 COMPONENT IDRONOXIL
    • CS-0007751
    • MFCD06636630
    • ...7,4?-Dihydroxyisoflav-3-ene
    • FT-0602222
    • A853212
    • 2H-1-Benzopyran-7-ol, 3-(4-hydroxyphenyl)-
    • isoflav-3-ene4',7-diol
    • NOX66 SUPPOSITORY COMPONENT IDRONOXIL
    • IDRONOXIL [WHO-DD]
    • 7,4'-Dihydroxyisoflav-3-ene
    • AKOS015918005
    • DTXSID50231029
    • IDRONOXIL COMPONENT OF NOX66 SUPPOSITORY
    • Phenoxodiol (Haginin E)
    • D04498
    • DEHYDROEQUOL [MI]
    • isoflav-3-ene-4',7-diol
    • IDRONOXIL [INN]
    • HY-13721
    • SMR004701684
    • NS00068498
    • Q27095562
    • CCRIS 8949
    • (+/-)-CIS-3-(4-HYDROXYPHENYL)-4-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-CROMEN-7-OL
    • XD161694
    • 3-(4-hydroxy-phenyl)-2H-chromen-7-ol
    • 7-hydroxy-3-hydroxyphenyl-1H-benzopyran
    • XD161580
    • 3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol (ACI)
    • 3-(4-Hydroxyphenyl)-2H-benzopyran-7-ol
    • D 7446
    • Veyonda
    • G13355
    • BRD-K74671368-001-01-8
    • DB-012327
    • NV-06?
    • GLXC-03680
    • MDL： MFCD06636630
    • Inchi： 1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
    • InChI Key： ZZUBHVMHNVYXRR-UHFFFAOYSA-N
    • SMILES： OC1C=CC(C2COC3C(=CC=C(C=3)O)C=2)=CC=1

Computed Properties

  • Exact Mass: 240.07900
  • Monoisotopic Mass: 240.079
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 1
  • Complexity: 318
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.7A^2
  • XLogP3: 2.7

Experimental Properties

  • Density: 1.337
  • Boiling Point: 463.7°C at 760 mmHg
  • Flash Point: 234.3°C
  • Refractive Index: 1.679
  • Solubility: DMSO: soluble10mg/mL, clear
  • PSA: 49.69000
  • LogP: 3.03080

Phenoxodiol Security Information

  • Symbol: GHS07 GHS09
  • Signal Word：Warning
  • Hazard Statement： H302-H400
  • Warning Statement： P273
  • Hazardous Material transportation number：UN 3077 9 / PGIII
  • WGK Germany：3
  • Hazard Category Code： 22-50
  • Safety Instruction： 61
  • Hazardous Material Identification： Xn N
  • Storage Condition：room temp

Phenoxodiol Customs Data

  • HS CODE：2932999099
  • Customs Data：

    China Customs Code:

    2932999099

    Overview:

    2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Phenoxodiol Pricemore >>

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Phenoxodiol Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Methanol ,  Water ;  1 h, rt
Reference
Structure-activity relationship of phytoestrogen analogs as ERα/β agonists with neuroprotective activities
Cho, Hye Won; et al, Chemical & Pharmaceutical Bulletin, 2021, 69(1), 99-105

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium borohydride Solvents: Methanol ;  30 min, 0 °C; 5 h, rt
1.2 Reagents: Ammonium chloride Solvents: Water ;  rt
1.3 Reagents: Hydrochloric acid Solvents: Ethanol ,  Water ;  1.3 h, reflux
2.1 Reagents: Pyridinium chloride ;  1.5 h, 220 °C
2.2 Solvents: Water ;  cooled
Reference
Simple and efficient synthesis of (±)-equol and related derivatives
Gupta, Atul; et al, Synthesis, 2008, (23), 3783-3786

Production Method 3

Reaction Conditions
1.1 Catalysts: Grubbs second generation catalyst Solvents: Dichloromethane ;  8 h, 40 °C
2.1 Reagents: Tetrabutylammonium iodide Solvents: Dichloromethane ;  rt → -78 °C
2.2 Reagents: Boron trichloride ;  -78 °C; 2 h, -78 °C → 0 °C
2.3 Solvents: Water ;  20 min, 0 °C
2.4 Reagents: Sodium bicarbonate Solvents: Water
Reference
Synthesis of haginin E, equol, daidzein, and formononetin from resorcinol via an isoflavene intermediate
Li, Sie-Rong; et al, Tetrahedron Letters, 2009, 50(18), 2121-2123

Production Method 4

Reaction Conditions
1.1 Reagents: Imidazole Solvents: Dimethylformamide ;  5 h, rt
2.1 Reagents: Sodium carbonate Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Ethanol ,  Toluene ,  Water ;  2 - 8 h, 80 °C
2.2 Reagents: Pyridine ,  Hydrofluoric acid Solvents: Tetrahydrofuran ;  5 h, rt
2.3 Reagents: Trimethylethoxysilane ;  rt
Reference
Total synthesis of eryvarin H and its derivatives and their biological activity as ERRγ inverse agonist
Koo, Ja Young; et al, Organic & Biomolecular Chemistry, 2013, 11(35), 5782-5786

Production Method 5

Reaction Conditions
1.1 Reagents: Ammonium formate Catalysts: Palladium dihydroxide Solvents: Ethanol ,  Tetrahydrofuran ,  Water ;  15 - 20 min, rt
2.1 Reagents: Hydrochloric acid Solvents: Methanol ,  Water ;  1 h, rt
Reference
Structure-activity relationship of phytoestrogen analogs as ERα/β agonists with neuroprotective activities
Cho, Hye Won; et al, Chemical & Pharmaceutical Bulletin, 2021, 69(1), 99-105

Production Method 6

Reaction Conditions
1.1 Reagents: Tetrabutylammonium iodide Solvents: Dichloromethane ;  rt → -78 °C
1.2 Reagents: Boron trichloride ;  -78 °C; 2 h, -78 °C → 0 °C
1.3 Solvents: Water ;  20 min, 0 °C
1.4 Reagents: Sodium bicarbonate Solvents: Water
Reference
Synthesis of haginin E, equol, daidzein, and formononetin from resorcinol via an isoflavene intermediate
Li, Sie-Rong; et al, Tetrahedron Letters, 2009, 50(18), 2121-2123

Production Method 7

Reaction Conditions
1.1 Reagents: Pyridinium chloride ;  1.5 h, 220 °C
1.2 Solvents: Water ;  cooled
Reference
Simple and efficient synthesis of (±)-equol and related derivatives
Gupta, Atul; et al, Synthesis, 2008, (23), 3783-3786

Production Method 8

Reaction Conditions
1.1 Reagents: Pyridine, hydrofluoride (1:1) Solvents: Tetrahydrofuran ;  0 °C → rt; 7 h, rt
1.2 Reagents: Sodium bicarbonate Solvents: Ethyl acetate ,  Water
Reference
2-Morpholinoisoflav-3-enes as flexible intermediates in the synthesis of phenoxodiol, isophenoxodiol, equol and analogues: Vasorelaxant properties, estrogen receptor binding and Rho/RhoA kinase pathway inhibition
Tilley, Andrew J.; et al, Bioorganic & Medicinal Chemistry, 2012, 20(7), 2353-2361

Production Method 9

Reaction Conditions
1.1 Reagents: Sodium carbonate Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Ethanol ,  Toluene ,  Water ;  2 - 8 h, 80 °C
1.2 Reagents: Pyridine ,  Hydrofluoric acid Solvents: Tetrahydrofuran ;  5 h, rt
1.3 Reagents: Trimethylethoxysilane ;  rt
Reference
Total synthesis of eryvarin H and its derivatives and their biological activity as ERRγ inverse agonist
Koo, Ja Young; et al, Organic & Biomolecular Chemistry, 2013, 11(35), 5782-5786

Production Method 10

Reaction Conditions
1.1 Reagents: Sodium borohydride
Reference
Stereospecific biotransformation of dihydrodaidzein into (3S)-equol by the human intestinal bacterium Eggerthella strain julong 732
Kim, Mihyang; et al, Applied and Environmental Microbiology, 2009, 75(10), 3062-3068

Production Method 11

Reaction Conditions
1.1 Reagents: Imidazole Solvents: Dichloromethane ;  15 min, rt
1.2 1 h, rt
1.3 Reagents: Sodium borohydride Solvents: Ethanol ;  1 h, rt
1.4 Reagents: Ammonium chloride Solvents: Water ;  rt
1.5 Catalysts: p-Toluenesulfonic acid monohydrate Solvents: Toluene ;  20 min, 80 °C
2.1 Reagents: Sodium carbonate Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Ethanol ,  Toluene ,  Water ;  2 - 8 h, 80 °C
2.2 Reagents: Pyridine ,  Hydrofluoric acid Solvents: Tetrahydrofuran ;  5 h, rt
2.3 Reagents: Trimethylethoxysilane ;  rt
Reference
Total synthesis of eryvarin H and its derivatives and their biological activity as ERRγ inverse agonist
Koo, Ja Young; et al, Organic & Biomolecular Chemistry, 2013, 11(35), 5782-5786

Production Method 12

Reaction Conditions
1.1 Reagents: Boron trifluoride etherate ,  Triethylsilane Solvents: Dichloromethane ;  0 °C; 18 h, rt
2.1 Reagents: Pyridine, hydrofluoride (1:1) Solvents: Tetrahydrofuran ;  0 °C → rt; 7 h, rt
2.2 Reagents: Sodium bicarbonate Solvents: Ethyl acetate ,  Water
Reference
2-Morpholinoisoflav-3-enes as flexible intermediates in the synthesis of phenoxodiol, isophenoxodiol, equol and analogues: Vasorelaxant properties, estrogen receptor binding and Rho/RhoA kinase pathway inhibition
Tilley, Andrew J.; et al, Bioorganic & Medicinal Chemistry, 2012, 20(7), 2353-2361

Phenoxodiol Raw materials

Phenoxodiol Preparation Products

Phenoxodiol Related Literature

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