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198481-32-2

Basic Information
CAS No.: 198481-32-2
Name: 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol
Article Data: 34
Molecular Structure:
Molecular Structure of 198481-32-2 (1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol)
Formula: C30H34N2O3
Molecular Weight: 470.612
Synonyms: TSE-424;Bazedoxifene [INN];Bazedoxifeno;1-((4-(2-Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol;1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-;Bazedoxifeno [INN-Spanish];1-[[4-[2-(Azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol;
EINECS: 805-732-1
Density: 1.19 g/cm3
Melting Point: 98-102°
Boiling Point: 694.4 °C at 760 mmHg
Flash Point: 373.8 °C
PSA: 57.86000
LogP: 6.26890
Synthetic route
198480-21-6

5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen; sodium hydroxide In ethanol; ethyl acetate Solvent; Reagent/catalyst;100%
With hydrogen; 2.34% Pd/C In tetrahydrofuran; ethanol for 5h;99%
With hydrogen; palladium 10% on activated carbon In methanol; water; acetone at 40℃; under 7355.72 Torr; Product distribution / selectivity;99.72%

1-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-5-methoxy-2-(4-methoxy-phenyl)-3-methyl-1H-indole

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With trimethylsilyl iodide In chloroform at 20℃; for 5h;95%
With hydrogen iodide36.3 g
223251-25-0

1-{2-[4-(chloromethyl)phenoxy]ethyl}hexahydro-1H-azepine hydrochloride

91444-55-2

4-(5-acetoxy-3-methyl-1H-indol-2-yl)phenyl acetate

198481-32-2

bazedoxifene

Conditions
ConditionsYield
Stage #1: 4-(5-acetoxy-3-methyl-1H-indol-2-yl)phenyl acetate With sodium hydride In N,N-dimethyl-formamide at 0 - 5℃; for 2h; Inert atmosphere;
Stage #2: 1-{2-[4-(chloromethyl)phenoxy]ethyl}hexahydro-1H-azepine hydrochloride In N,N-dimethyl-formamide at 0 - 25℃; for 15h;
Stage #3: With sodium hydroxide In N,N-dimethyl-formamide at 25℃; for 15h; Solvent; Temperature; Reagent/catalyst;
89%

1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-5-(tert-butoxy)-2-(4-(tert-butoxy)phenyl)-3-methyl-1H-indole

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With hydrogen bromide; acetic acid at 20℃; for 0.5h;87%

1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-(benzoyloxy)phenyl)-3-methyl-1H-indol-5-yl benzoate

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With triethylamine In methanol; water for 5h; Reflux;86%

1-[4-(2-azepan-1-yl-ethoxy)benzyl]-5-benzyloxy-2-(4-benzyloxyphenyl)-3-methyl-1H-indole

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With ammonium formate; 10 wt% Pd(OH)2 on carbon In acetone85%

4-(5-acetoxy-1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-3-methyl-1H-indol-2-yl)phenyl acetate

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With ammonia In methanol; water at 20℃; for 3h;85%

1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-3-methyl-2-(4-(pivaloyloxy)phenyl)-1Hindol-5-yl pivalate

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With methanol; potassium carbonate at 45℃; for 3h;83%
1251936-45-4

1-(2-{4-[5-Hydroxy-2-(4-hydroxy-phenyl)-3-methyl-indol-1-ylmethyl]-phenoxy}-ethyl)-azepane-2,7-dione

198481-32-2

bazedoxifene

Conditions
ConditionsYield
With sodium tetrahydroborate; boron trifluoride diethyl etherate In tetrahydrofuran at 5 - 10℃; for 4h;80.7%
111-49-9

hexamethylene imine

1343413-19-3

2-(4-((5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl)methyl)phenoxy)ethyl 4-methylbenzenesulfonate

198481-32-2

bazedoxifene

Conditions
ConditionsYield
In toluene at 70 - 75℃; for 12h;80%
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  • Bazedoxifene

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    198481-32-2

    Bazedoxifene

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    Ansciep Chemical is a professional enterprise manufacturing and distributing fine chemicals and speciality chemicals. We have been dedicated to heterocycle compounds and phenyl rings for tens of years. This is our mature product for export. Our quali

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  • Bazedoxifene cas 198481-32-2

  • Casno:

    198481-32-2

    Bazedoxifene cas 198481-32-2

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  • Bazedoxifene CAS No.198481-32-2

  • Casno:

    198481-32-2

    Bazedoxifene CAS No.198481-32-2

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    Factory supply high purity low priceAppearance:solid or liquid Storage:sealed in cool and dry place Package:As customer's requested Application:Pharma Intermediate Transportation:by courier/air/sea Port:Any port in China

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  • Bazedoxifene

  • Casno:

    198481-32-2

    Bazedoxifene

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    BazedoxifeneAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:pharmaceutical intermediate Transportation:by air, by sea, by express

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  • 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol

  • Casno:

    198481-32-2

    1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol

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    factory?direct?saleAppearance:White powder Storage:Sealed and preserved Package:200/Kilograms Application:healing drugs Transportation:By sea Port:Shanghai/tianjin

    Henan Kanbei Chemical Co., Ltd. is a modern high-tech chemical enterprise integrating R&D, production and sales. The company has strong technical strength, advanced equipment, stri

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Specification

The Bazedoxifene, with the CAS registry number 198481-32-2, is also known as 1-{4-[2-(Azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol. This chemical's molecular formula is C30H34N2O3 and molecular weight is 470.60. What's more, its IUPAC name is 1-[[4-[2-(Azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol. In addition, this chemical's classification code are Antiestrogen; Estrogen Receptor Modulator. Besides, it can be used as a kind of potential drugs in the prevention and treatment of postmenopausal osteoporosis. And Bazedoxifene's combination with conjugated estrogens, Aprela, is currently undergoing Phase III studies.

Physical properties about Bazedoxifene are: (1)ACD/LogP: 6.44; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 35.86 Å2; (7)Index of Refraction: 1.622; (8)Molar Refractivity: 138.88 cm3; (9)Molar Volume: 394.1 cm3; (10)Polarizability: 55.05×10-24 cm3; (11)Surface Tension: 46.5 dyne/cm; (12)Density: 1.19 g/cm3; (13)Flash Point: 373.8 °C; (14)Enthalpy of Vaporization: 105.37 kJ/mol; (15)Boiling Point: 694.4 °C at 760 mmHg; (16)Vapour Pressure: 6.33E-20 mmHg at 25 °C.

Preparation of Bazedoxifene: this chemical is prepared by the following synthetic steps

Preparation of Bazedoxifene

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C
(2) InChI: InChI=1/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
(3) InChIKey: UCJGJABZCDBEDK-UHFFFAOYAW