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Molecule
Raloxifene Hydrochloride
CAS: 82640-04-8 · C28H28ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82640-04-8
- Molecular Formula
- C28H28ClNO4S
- Molecular Mass
- 510.06 g/mol
Identifiers
CAS Registry Number
82640-04-8
SMILES
Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChI Key
BKXVVCILCIUCLG-UHFFFAOYSA-N
InChI
InChI=1S/C28H27NO4S.ClH/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;1H
Names and Synonyms
- Raloxifene Hydrochloride Synonym
- Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride (1:1) Synonym
- Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride Synonym
- LY 156758 Synonym
- Raloxifene hydrochloride Synonym
- Evista Synonym
- Keoxifene hydrochloride Synonym
- Fiona Synonym
- Bonebay Synonym
- Reloxafine Synonym
- Bontact Synonym
- Ralofen Synonym
- Ralista Synonym
- 2-(4-Hydroxyphenyl)-3-[4-[2-(piperidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-ol hydrochloride Synonym
- Optruma Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 510.06 g/mol | CAS Common Chemistry |
| 510.0550000000001 g/mol | RDKit | |
| 510.055 g/mol | RDKit | |
| 511.938 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BKXVVCILCIUCLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258 °C | CAS Common Chemistry |
| Name | Raloxifene hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 | 6.497000000000006 | RDKit |
| 6.497 | RDKit | |
| Molar Refractivity | 143.49909999999986 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 509.1427570559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 510.06 g/mol. Edit any field — others recompute live.
