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Raloxifene hydrochloride
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Name

Raloxifene hydrochloride

 EINECS 639-789-7
CAS No. 82640-04-8 Density 1.285g/cm3
PSA 98.24000 LogP 6.81510
Solubility DMSO: 28 mg/mL, soluble Melting Point 143-147oC
Formula C28H28ClNO4S Boiling Point 728.2 °C at 760 mmHg
Molecular Weight 510.054 Flash Point 394.2 °C
Transport Information N/A Appearance Light yellow solid
Safety 22-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 82640-04-8 (Raloxifene hydrochloride) Hazard Symbols IrritantXi
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;

Article Data 24

Raloxifene hydrochloride Synthetic route

[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

raloxifene hydrochloride

raloxifene hydrochloride

Conditions
ConditionsYield
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
ConditionsYield
With N,N-diethylaniline; ethanethiol In dichloromethane at 32 - 34℃; for 2h; Solvent;92%

84449-80-9

4-(2-piperidin-1-ylethoxy)benzoic acid hydrochloride

82640-04-8

raloxifene hydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

4-[2-(piperidin-1-yl)ethoxy]benzoyl chloride hydrochloride

82640-04-8

raloxifene hydrochloride

Conditions
ConditionsYield
With boron trichloride In 1,2-dichloro-ethane at 0 - 35℃; for 24h;

Raloxifene hydrochloride Chemical Properties

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

Raloxifene hydrochloride 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.

Raloxifene hydrochloride Safety Profile

Hazard Codes: IrritantXi
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.

Raloxifene hydrochloride 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 .

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