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Bazedoxifene Acetate
CAS: 198481-33-3 | C32H38N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198481-33-3
Molecular Formula:
C32H38N2O5
Molecular Mass:
530.67 g/mol
Names and Synonyms:
Bazedoxifene Acetate
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, acetate (1:1)
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt)
TSE 424
Bazedoxifene acetate
WAY-TES 424
Viviant
Identifiers:
SMILES:
CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChI:
InChI=1S/C30H34N2O3.C2H4O2/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;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 530.67 g/mol | CAS Common Chemistry |
| 530.6650000000004 g/mol | RDKit | |
| 530.278072316 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.OC=1C=CC(=CC1)C2=C(C3=CC(O)=CC=C3N2CC4=CC=C(OCCN5CCCCCC5)C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H34N2O3.C2H4O2/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;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OMZAMQFQZMUNTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bazedoxifene acetate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 95.16 Ų | RDKit |
| LogP | 6.421920000000007 | RDKit |
| Molar Refractivity | 154.69739999999973 | RDKit |
