Raloxifene Impurity 1

Base Information

• Chemical Name: Raloxifene Impurity 1
• CAS No.: 84449-85-4
• Molecular Formula: C30H31NO8S3.ClH
• Molecular Weight: 666.237
• European Community (EC) Number: 696-244-6

Synonyms:Raloxifene Impurity 1;84449-85-4;[4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride;SCHEMBL1438899;FAWLEUFZZQAEDA-UHFFFAOYSA-N;NS00078464;6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl) -3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy) -benzoyl]benzo[b]thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo [b]thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene, hydrochloride;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

Chemical Property of Raloxifene Impurity 1

Chemical Property:

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 665.0978582
• Heavy Atom Count: 43
• Complexity: 1100

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)OC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OS(=O)(=O)C)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl

Technology Process of Raloxifene Impurity 1

There total 10 articles about Raloxifene Impurity 1 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

4-(2-(piperidin-1-yl)ethoxy)benzoyl chloride (166975-76-4) + 6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene (84449-65-0) → <6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride (84449-85-4)

Guidance literature:

With trifluorormethanesulfonic acid; In 1,2-dichloro-ethane; Heating;

DOI:10.1021/jm00374a021

Reference yield:

α-(3-methoxyphenyl-thio)-4-methoxyacetophenone (63675-73-0) → <6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride (84449-85-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 69 percent / PPA / 1 h / 85 - 90 °C

2: 71 percent / pyridine hydrochloride / 6 h / 220 °C

3: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature

4: 93 percent / trifluoromethanesulfonic acid / 1,2-dichloro-ethane / Heating

With pyridine; dmap; trifluorormethanesulfonic acid; pyridine hydrochloride; In 1,2-dichloro-ethane;

DOI:10.1021/jm00374a021

Reference yield:

6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene (84449-65-0) + 4-[2-(piperidin-1-yl)ethoxy]benzoyl chloride hydrochloride → <6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride (84449-85-4)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 10 - 35 ℃;

upstream raw materials:

4-(2-(piperidin-1-yl)ethoxy)benzoyl chloride

6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene

3-methoxybenzenethiol

2-(4'-methoxyphenyl)-6-methoxybenzothiophene

Downstream raw materials:

raloxifene hydrochloride

[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-4-[2-(1-piperidinyl)ethoxy]phenyl L-lactate

Raloxifen

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