Back to Search
Molecule
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
Identifiers
CAS Registry Number
198481-33-3
SMILES
CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChI Key
OMZAMQFQZMUNTP-UHFFFAOYSA-N
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)
Names and Synonyms
- Bazedoxifene Acetate Common Name
- WAY-TES 424 Synonym
- Viviant Synonym
- 1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, acetate (1:1) Synonym
- 1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt) Synonym
- TSE 424 Synonym
- Bazedoxifene acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.67 g/mol | CAS Common Chemistry |
| 530.6650000000004 g/mol | RDKit | |
| 530.665 g/mol | RDKit | |
| 531.673 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 95.16 Ų | RDKit |
| 102.0 Ų | chempirical lib | |
| LogP | 6.421920000000007 | RDKit |
| 6.4219 | RDKit | |
| 5.89 | chempirical lib | |
| Molar Refractivity | 154.69739999999973 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3438 | RDKit |
| Exact Mass | 530.278072316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 530.67 g/mol. Edit any field — others recompute live.
