Lilly 117018

Base Information

• Chemical Name: Lilly 117018
• CAS No.: 63676-25-5
• Molecular Formula: C27H25 N O4 S
• Molecular Weight: 459.566
• UNII: 9FQT7VSR3V
• DSSTox Substance ID: DTXSID80213055
• Nikkaji Number: J326.573K
• Wikidata: Q27162388
• ChEMBL ID: CHEMBL10030
• Mol file: 63676-25-5.mol

Synonyms:6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl 4-(2-(1-pyrrolidinyl)ethoxy) phenyl ketone;Lilly 117018;LY 117018;LY 139478;LY-117018;LY-139478;LY117018

Chemical Property of Lilly 117018

Chemical Property:

• Vapor Pressure: 1.64E-21mmHg at 25°C
• Boiling Point: 721.5°C at 760 mmHg
• Flash Point: 390.2°C
• PSA: 98.24000
• Density: 1.314g/cm³
• LogP: 5.62300
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 459.15042945
• Heavy Atom Count: 33
• Complexity: 640

Purity/Quality:

98% ^*data from raw suppliers

LY117018 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
• Uses: LY 117018 is an antiestrogen.

Technology Process of Lilly 117018

There total 12 articles about Lilly 117018 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: 79.0%

6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride (84449-70-7) → 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene (63676-25-5)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; for 60h; Ambient temperature;

DOI:10.1021/jm00374a021

Reference yield:

→ sodium hydrogencarbonate (144-55-8) + 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene (63676-25-5)

Guidance literature:

Reference yield:

α-(3-methoxyphenyl-thio)-4-methoxyacetophenone (63675-73-0) → 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene (63676-25-5)

Guidance literature:

Multi-step reaction with 5 steps

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

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

3: 97 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature

4: AlCl₃ / 1,2-dichloro-ethane / 1 h

5: 5 N NaOH / methanol / 2 h / Ambient temperature

With pyridine; dmap; sodium hydroxide; aluminium trichloride; pyridine hydrochloride; In methanol; 1,2-dichloro-ethane;

DOI:10.1021/jm00374a021

upstream raw materials:

<6-acetoxy-2-(4-acetoxyphenyl)benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride

6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

<6-(benzoyloxy)-2-<4-(benzoyloxy)phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride

3-methoxybenzenethiol

Refernces

Structure-Activity Relationship of Antiestrogens. Phenolic Analogues of 2,3-Diaryl-2H-1-benzopyrans

10.1021/jm00174a020

The research focuses on the structure-activity relationship of antiestrogens, specifically phenolic analogues of 2,3-diaryl-2H-1-benzopyrans (DABP). The purpose of the study was to synthesize and evaluate these compounds for their potential as antiestrogens, with the aim of understanding the molecular origins of their partial agonist-antagonist character. The conclusions drawn from the research indicated that the incorporation of hydroxyl groups at certain positions in the benzopyran structure significantly improved receptor affinity and antagonist activity without affecting estrogen agonist activity. Notably, the monophenol 19 and the diphenol 25 emerged as potent antiestrogens, exhibiting marked antiestrogenic activity and being more effective than tamoxifen, trioxifen, and LY-117018.

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