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CAS No.: | 198481-32-2 |
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Name: | 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol |
Article Data: | 34 |
Molecular Structure: | |
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 |
5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1H-indole
bazedoxifene
Conditions | Yield |
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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% |
bazedoxifene
Conditions | Yield |
---|---|
With trimethylsilyl iodide In chloroform at 20℃; for 5h; | 95% |
With hydrogen iodide | 36.3 g |
1-{2-[4-(chloromethyl)phenoxy]ethyl}hexahydro-1H-azepine hydrochloride
4-(5-acetoxy-3-methyl-1H-indol-2-yl)phenyl acetate
bazedoxifene
Conditions | Yield |
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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% |
bazedoxifene
Conditions | Yield |
---|---|
With hydrogen bromide; acetic acid at 20℃; for 0.5h; | 87% |
bazedoxifene
Conditions | Yield |
---|---|
With triethylamine In methanol; water for 5h; Reflux; | 86% |
bazedoxifene
Conditions | Yield |
---|---|
With ammonium formate; 10 wt% Pd(OH)2 on carbon In acetone | 85% |
bazedoxifene
Conditions | Yield |
---|---|
With ammonia In methanol; water at 20℃; for 3h; | 85% |
bazedoxifene
Conditions | Yield |
---|---|
With methanol; potassium carbonate at 45℃; for 3h; | 83% |
1-(2-{4-[5-Hydroxy-2-(4-hydroxy-phenyl)-3-methyl-indol-1-ylmethyl]-phenoxy}-ethyl)-azepane-2,7-dione
bazedoxifene
Conditions | Yield |
---|---|
With sodium tetrahydroborate; boron trifluoride diethyl etherate In tetrahydrofuran at 5 - 10℃; for 4h; | 80.7% |
hexamethylene imine
2-(4-((5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl)methyl)phenoxy)ethyl 4-methylbenzenesulfonate
bazedoxifene
Conditions | Yield |
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In toluene at 70 - 75℃; for 12h; | 80% |
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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
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