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Molecule
Raloxifene
CAS: 84449-90-1 · C28H27NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84449-90-1
- Molecular Formula
- C28H27NO4S
- Molecular Mass
- 473.59 g/mol
Identifiers
CAS Registry Number
84449-90-1
SMILES
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChI Key
GZUITABIAKMVPG-UHFFFAOYSA-N
InChI
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
Names and Synonyms
- Raloxifene Common Name
- Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]- Synonym
- [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone Synonym
- LY 139481 Synonym
- Keoxifene Synonym
- Raloxifene Synonym
- [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone Synonym
- [6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone Synonym
- 2-(4-Hydroxyphenyl)-3-[4-[2-(piperidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.59 g/mol | CAS Common Chemistry |
| 473.5940000000001 g/mol | RDKit | |
| 473.594 g/mol | RDKit | |
| 475.48 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OCCN2CCCCC2)C=C1)C3=C(SC4=CC(O)=CC=C43)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GZUITABIAKMVPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-147 °C | CAS Common Chemistry |
| Name | Raloxifene | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| 69.77 Ų | chempirical lib | |
| LogP | 6.075200000000007 | RDKit |
| 6.0752 | RDKit | |
| Molar Refractivity | 136.25109999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 473.16607934399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 473.59 g/mol. Edit any field — others recompute live.
