Cas no 94105-90-5 ((±)-Equol)

(±)-Equol structure
(±)-Equol structure
Product Name:(±)-Equol
CAS No:94105-90-5
MF:C15H14O3
MW:242.269864559174
MDL:MFCD00016662
CID:797705
PubChem ID:135727283
Update Time:2024-10-25

(±)-Equol Chemical and Physical Properties

Names and Identifiers

    • 3-(4-Hydroxyphenyl)chroman-7-ol
    • (±)-Equol
    • (R,S)-Equol
    • 2H-1-Benzopyran-7-ol,3,4-dihydro-3-(4-hydroxyphenyl)-
    • R,S-Equol
    • (+/-)-Equol
    • (+/-)-7-Hydroxy-3-(4-hydroxyphenyl)chroman
    • 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
    • 4′,7-Dihydroxyisoflavane
    • 7-Hydroxy-3-(4-hydroxyphenyl)chroman
    • 3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
    • 4',7-Isoflavandiol
    • 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol (ACI)
    • 7,4′-Homoisoflavane
    • NV 07α
    • (S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol
    • (S)-(-)-4',7-Isoflavandiol
    • (-)-(S)-Equol
    • Equol
    • (S)-Equol
    • (-)-Equol
    • 7,4'-Dihydroxyisoflavan
    • 4',7-Dihydroxyisoflavan
    • EQUOL,(+/-)-(SH)
    • NS00004245
    • NSC670882
    • HMS3651B05
    • BRD-A74907996-001-01-8
    • 7,4'-Homoisoflavane
    • HY-100583A
    • (8Z,11Z,14Z)-8,11,14-Eicosatrienoic Acid Ethyl Ester; (Z,Z,Z)-8,11,14-Eicosatrienoic Acid Ethyl Ester; Dihomo-?-linolenate Ethyl Ester; Ethyl Dihomo-?-linolenate; Ro 12-1990
    • 2RZ8A7D0E8
    • UNII-2RZ8A7D0E8
    • 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
    • AKOS015899541
    • GTPL12441
    • (plusmn)-Equol
    • BCP31011
    • SB17491
    • (+/-)Equol
    • s6601
    • SCHEMBL43648
    • SB47908
    • (+/-)-Equol, >=99.0% (TLC)
    • NS00096462
    • AUS-131
    • 94105-90-5 (racemic)
    • 4',7-Dihydroxyflavandiol
    • Equol (racemic)
    • DS-2344
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-
    • (.+/-.)-Equol
    • CS-6870
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-; 7,4'-Homoisoflavane; (+/-)-Equol; NV 07alpha
    • SMP2_000187
    • J-014504
    • 3-(4-Hydroxy-phenyl)-chroman-7-ol
    • DTXSID7058705
    • EX-A1352
    • SY020202
    • E0922
    • LMPK12080003
    • 66036-38-2
    • 94105-90-5
    • (+/-) 7,4'-Dihydroxy Isoflavane
    • Equol (R,S)
    • ( inverted exclamation markA)-Equol
    • Rac-Equol
    • (R,S)-Equol; Equol (+/-)-;Equol (racemic)
    • Equol, (+/-)-
    • (S)-3-(4-Hydroxy-phenyl)-chroman-7-ol
    • HMS3648G10
    • CHEMBL1957037
    • SCHEMBL949461
    • SR-01000946366-1
    • BDBM50491171
    • CHEBI:181441
    • MFCD00016662
    • 531-95-3 (S-isomer)
    • Q27255516
    • (RS)-Equol
    • 4',7-Dihydroxyisoflavane
    • SR-01000946366
    • NSC-670882
    • MDL： MFCD00016662
    • Inchi： 1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
    • InChI Key： ADFCQWZHKCXPAJ-UHFFFAOYSA-N
    • SMILES： OC1C=CC(C2CC3C(=CC(=CC=3)O)OC2)=CC=1

Computed Properties

  • Exact Mass: 242.094294304 g/mol
  • Monoisotopic Mass: 242.094294304 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 1
  • Complexity: 273
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 6
  • XLogP3: 3
  • Molecular Weight: 242.27
  • Topological Polar Surface Area: 49.7?2

Experimental Properties

  • Color/Form: solid
  • Density: 1.286
  • Melting Point: 158-160?C
  • Boiling Point: 441.7°Cat760mmHg
  • Flash Point: 220.9°C
  • Water Partition Coefficient: Soluble in DMSO and methanol or 100% ethanol. Insoluble in water.
  • Sensitiveness: Hygroscopic
  • Solubility: Not determined

(±)-Equol Security Information

  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Storage Condition：Powder -20°C 3 years ? 4°C 2 years In solvent -80°C 6 months ? -20°C 1 month

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(±)-Equol Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethyl acetate ;  24 h
Reference
o-Quinone methide based approach to isoflavans: application to the total syntheses of equol, 3'-hydroxyequol and vestitol
Gharpure, Santosh J.; Sathiyanarayanan, A. M.; Jonnalagadda, Prasad, Tetrahedron Letters, 2008, 49(18), 2974-2978

Production Method 2

Reaction Conditions
1.1 Reagents: Imidazole Solvents: Ethanol ;  45 min, reflux
Reference
Preparation of isoflavone derivatives
, World Intellectual Property Organization, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Dimethylformamide ;  8 h, 0.1 MPa, 25 °C
Reference
Preparation method of equol
, China, , ,

Production Method 4

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol ;  6 h, 2 atm, rt
Reference
Methods for synthesizing glycinols, glyceollins I and II and isoflavenes and chromanes using a Wittig reaction, and compositions made therewith
, United States, , ,

Production Method 5

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Methanol ,  Tetrahydrofuran ,  Water ;  20 min, 60 °C
Reference
Enantioselective Total Synthesis of Natural Isoflavans: Asymmetric Transfer Hydrogenation/Deoxygenation of Isoflavanones with Dynamic Kinetic Resolution
Kessberg, Anton; Luebken, Tilo; Metz, Peter, Organic Letters, 2018, 20(10), 3006-3009

Production Method 6

Reaction Conditions
1.1 Reagents: Acetic acid ,  Oxygen Catalysts: Palladium ;  3 d, rt
1.2 Reagents: Hydrogen Solvents: Diglyme ;  30 min, rt
Reference
Preparation of flavone, isoflavone, and flavanone sulfamates as estrone sulfatase and/or aromatase inhibitors for treatment of breast and endometrial cancers
, United States, , ,

Production Method 7

Reaction Conditions
Reference
Synthesis of isoflavanes and intermediates thereof via chiral intermediates
, World Intellectual Property Organization, , ,

Production Method 8

Reaction Conditions
Reference
Use of equol for ameliorating or preventing neuropsychiatric and neurodegenerative diseases or disorders
, World Intellectual Property Organization, , ,

Production Method 9

Reaction Conditions
Reference
Catalytic hydrogenation of isoflavones. The preparation of (±)-equol and related isoflavans
Lamberton, John A.; Suares, Hector; Watson, Keith G., Australian Journal of Chemistry, 1978, 31(2), 455-7

Production Method 10

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ,  Water Solvents: Ethanol ,  Acetic acid ;  10 h, rt
Reference
Synthesis of various kinds of isoflavones, isoflavanes, and biphenyl-ketones and their 1,1-diphenyl-2-picrylhydrazyl radical-scavenging activities
Goto, Hideyuki; Terao, Yoshiyasu; Akai, Shuji, Chemical & Pharmaceutical Bulletin, 2009, 57(4), 346-360

Production Method 11

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 Reagents: Sodium bicarbonate Solvents: Water ;  neutralized
Reference
Synthesis of haginin E, equol, daidzein, and formononetin from resorcinol via an isoflavene intermediate
Li, Sie-Rong; Chen, Po-Yuan; Chen, Liang-Yeu; Lo, Yi-Fang; Tsai, Ian-Lih; et al, Tetrahedron Letters, 2009, 50(18), 2121-2123

Production Method 12

Reaction Conditions
1.1 Reagents: Ammonium formate Catalysts: Palladium dihydroxide Solvents: Acetic acid ;  1.4 h, reflux
Reference
Preparation of isoflavonoid compounds
, United States, , ,

Production Method 13

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Dichloromethane ;  10 h, 15 atm, 20 °C
Reference
Method for synthesizing equol
, China, , ,

Production Method 14

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; Ray, Suprabhat, Synthesis, 2008, (23), 3783-3786

Production Method 15

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Tetrahydrofuran ;  4 - 8 h, rt
Reference
Synthesis, structure-activity relationship analysis and kinetics study of reductive derivatives of flavonoids as Helicobacter pylori urease inhibitors
Xiao, Zhu-Ping; Peng, Zhi-Yun; Dong, Jing-Jun; He, Juan; Ouyang, Hui; et al, European Journal of Medicinal Chemistry, 2013, 63, 685-695

Production Method 16

Reaction Conditions
Reference
Equol, a natural estrogenic metabolite from soy isoflavones convenient preparation and resolution of R- and S-equols and their differing binding and biological activity through estrogen receptors alpha and beta
Muthyala, Rajeev S.; Ju, Young H.; Sheng, Shubin; Williams, Lee D.; Doerge, Daniel R.; et al, Bioorganic & Medicinal Chemistry, 2004, 12(6), 1559-1567

Production Method 17

Reaction Conditions
Reference
Estrogen receptor-β ligands for therapy
, World Intellectual Property Organization, , ,

Production Method 18

Reaction Conditions
Reference
Therapeutic methods and compositions involving isoflavones
, World Intellectual Property Organization, , ,

Production Method 19

Reaction Conditions
Reference
Metabolites of daidzein and genistein and their biological activities
Chang, Yu-Chen; Nair, Muraleedharan G.; Nitiss, John L., Journal of Natural Products, 1995, 58(12), 1901-5

Production Method 20

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol ,  Acetic acid ;  8 h, rt
Reference
Structure-activity relationship of phytoestrogen analogs as ERα/β agonists with neuroprotective activities
Cho, Hye Won; Gim, Hyo Jin; Li, Hua; Subedi, Lalita; Kim, Sun Yeou; et al, Chemical & Pharmaceutical Bulletin, 2021, 69(1), 99-105

(±)-Equol Raw materials

(±)-Equol Preparation Products

(±)-Equol Suppliers

Tiancheng Chemical (Jiangsu) Co., Ltd
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(CAS:94105-90-5)(±)-Equol
Order Number:LE9282
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:01
Price ($):discuss personally

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Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:94105-90-5)(±)-Equol
LE9282
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
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