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Bazedoxifene
CAS: 198481-32-2 | C30H34N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198481-32-2
Molecular Formula:
C30H34N2O3
Molecular Mass:
470.61 g/mol
Names and Synonyms:
Bazedoxifene
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-
1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
WAY 140424
Bazedoxifene
1-[[4-[2-(Azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
Conbriza
Identifiers:
SMILES:
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChI:
InChI=1S/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.61 g/mol | CAS Common Chemistry |
| 470.6130000000003 g/mol | RDKit | |
| 470.25694294799996 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC(=CC1)C2=C(C3=CC(O)=CC=C3N2CC4=CC=C(OCCN5CCCCCC5)C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=UCJGJABZCDBEDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bazedoxifene | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 57.86 Ų | RDKit |
| LogP | 6.331020000000006 | RDKit |
| Molar Refractivity | 141.3875999999999 | RDKit |
