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| CAS No.: | 82640-04-8 |
|---|---|
| Name: | Raloxifene hydrochloride |
| Molecular Structure: | |
|
|
|
| Formula: | C28H28ClNO4S |
| Molecular Weight: | 510.054 |
| Synonyms: | Methanone,[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-,hydrochloride (9CI);Bonebay;Bontact;Evista;Fiona;Keoxifene hydrochloride;LY 156758;Ralofen;Reloxafine;Raloxifene HCl; |
| EINECS: | 639-789-7 |
| Density: | 1.285g/cm3 |
| Melting Point: | 143-147oC |
| Boiling Point: | 728.2 °C at 760 mmHg |
| Flash Point: | 394.2 °C |
| Solubility: | DMSO: 28 mg/mL, soluble |
| Appearance: | Light yellow solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 98.24000 |
| LogP: | 6.81510 |
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- [2-(4-methoxyphenyl)-6-methoxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride
- 84541-36-6
[2-(4-methoxyphenyl)-6-methoxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: [2-(4-methoxyphenyl)-6-methoxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride With boron trichloride In dichloromethane at 2 - 20℃; for 52.25h; Stage #2: With methanol In dichloromethane at 12℃; for 1.08333h; Product distribution / selectivity; Reflux; | 95% |
| Stage #1: [2-(4-methoxyphenyl)-6-methoxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride With boron tribromide In dichloromethane at 2 - 20℃; for 52.25h; Stage #2: With methanol In dichloromethane for 0.75h; Product distribution / selectivity; Reflux; | 95% |
| With boron trichloride In dichloromethane at 0 - 22℃; for 38.1h; Product distribution / selectivity; Reflux; | 92.6% |
| With aluminium trichloride; ethanethiol In dichloromethane for 0.5h; Ambient temperature; | 77.5% |
- 84541-38-8
[6-Methoxy-2-(4-Methoxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1-Piperidinyl)ethoxy]phenyl] Methanone
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline; ethanethiol In dichloromethane at 32 - 34℃; for 2h; Solvent; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-(2-piperidin-1-ylethoxy)benzoic acid hydrochloride With pyridine; thionyl chloride In dichloromethane for 1h; Heating / reflux; Stage #2: 6-acetoxy-2-(4-acetoxyphenyl)benzo[b]thiophene In dichloromethane Stage #3: With hydrogenchloride; sodium hydroxide; water; aluminum (III) chloride more than 3 stages; | 70.4% |
- 15570-12-4
3-methoxybenzenethiol
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 80.4 percent / KOH / ethanol; H2O; ethyl acetate / Ambient temperature 2: 69 percent / PPA / 1 h / 85 - 90 °C 3: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 4: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme | |
| Multi-step reaction with 3 steps 1.1: bromine / methanol / 2.5 h / 10 °C 1.2: 4 h / 0 - 20 °C 2.1: polyphosphoric acid / 2 h / 65 - 90 °C 3.1: thionyl chloride / N,N-dimethyl-formamide; toluene / 2 h / 80 °C 3.2: 3 h / 20 °C View Scheme |
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 2: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme |
- 166975-76-4
4-(2-(piperidin-1-yl)ethoxy)benzoyl chloride
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 2: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme |
- 63675-73-0
α-(3-methoxyphenyl-thio)-4-methoxyacetophenone
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 69 percent / PPA / 1 h / 85 - 90 °C 2: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 3: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme |
- 84449-80-9
4-(2-piperidin-1-ylethoxy)benzoic acid hydrochloride
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: SOCl2, DMF / toluene 2: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 3: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme | |
| Multi-step reaction with 3 steps 1.1: thionyl chloride / dichloromethane / 40 °C 2.1: aluminum (III) chloride / dichloromethane / 10 - 35 °C 3.1: potassium hydroxide; water / 105 - 110 °C 3.2: 60 °C / pH 2 View Scheme |
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 80.4 percent / KOH / ethanol; H2O; ethyl acetate / Ambient temperature 2: 69 percent / PPA / 1 h / 85 - 90 °C 3: AlCl3 / CH2Cl2 / 1.5 h / 27 - 29 °C 4: 77.5 percent / AlCl3, EtSH / CH2Cl2 / 0.5 h / Ambient temperature View Scheme |
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
- 82640-04-8
raloxifene hydrochloride
| Conditions | Yield |
|---|---|
| With boron trichloride In 1,2-dichloro-ethane at 0 - 35℃; for 24h; |
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Chemistry
Structure of Raloxifene hydrochloride (CAS NO.82640-04-8):
Empirical Formula: C28H28ClNO4S
Molecular Weight: 510.0442
Nominal Mass: 509 Da
Average Mass: 510.0442 Da
Monoisotopic Mass: 509.142756 Da
Flash Point: 394.2 °C
Enthalpy of Vaporization: 110.08 kJ/mol
Boiling Point: 728.2 °C at 760 mmHg
Vapour Pressure: 6.46E-22 mmHg at 25 °C
Solubility: DMSO: 28 mg/mL, soluble
Appearance: Light yellow solid
IUPAC Name: [6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride
Canonical SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
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
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Product Category of Raloxifene hydrochloride (CAS NO.82640-04-8): Active Pharmaceutical Ingredients;Raloxifene;Intracellular receptor
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| women | TDLo | oral | 36mg/kg/30D-I (36mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" LIVER: LIVER FUNCTION TESTS IMPAIRED | Lancet. Vol. 352, Pg. 1524, 1998. |
Safety Profile
Hazard Codes: 
Xi
Risk Statements of Raloxifene hydrochloride (CAS NO.82640-04-8): 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
Specification
Raloxifene hydrochloride , its cas register number is 82640-04-8. It also can be called [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride ; and Keoxifene hydrochloride .