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198481-32-2

Basic Information
CAS No.: 198481-32-2
Name: Bazedoxifene
Molecular Structure:
Molecular Structure of 198481-32-2 (Bazedoxifene)
Formula: C30H34N2O3
Molecular Weight: 470.60
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
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 57.86000
LogP: 6.26890
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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