AM-103 free acid

Base Information

• Chemical Name: AM-103 free acid
• CAS No.: 936349-47-2
• Molecular Formula: C36H39N3O4S
• Molecular Weight: 609.789
• UNII: B1Z78DJ75Y
• ChEMBL ID: CHEMBL557527
• Wikidata: Q27274263

Synonyms:AM-103 free acid;936349-47-2;UNII-B1Z78DJ75Y;B1Z78DJ75Y;936349-47-2 (free acid);CHEMBL557527;1H-Indole-2-propanoic acid, 3-((1,1-dimethylethyl)thio)-1-((4-(6-methoxy-3-pyridinyl)phenyl)methyl)-alpha,alpha-dimethyl-5-(2-pyridinylmethoxy)-;3-[3-tert-butylsulfanyl-1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid;SCHEMBL9535;DGCSBHYGDCRAOB-UHFFFAOYSA-N;BDBM50297385;AKOS040750373;SB19086;Q27274263;1H-INDOLE-2-PROPANOIC ACID, 3-((1,1-DIMETHYLETHYL)THIO)-1-((4-(6-METHOXY-3-PYRIDINYL)PHENYL)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-(2-PYRIDINYLMETHOXY)-;3-[3-tert-Butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid;3-[3-tert-Butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropionic Acid;3-[5-(Pyrid-2-ylmethoxy)-3-(2-methyl-2-propylthio)-1-[4-(2-methoxypyrid-5-yl)benzyl]indol-2-yl]-2,2-dimethylpropionic acid

Chemical Property of AM-103 free acid

Chemical Property:

• XLogP3: 7.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 609.26612791
• Heavy Atom Count: 44
• Complexity: 920

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)O

Technology Process of AM-103 free acid

There total 4 articles about AM-103 free acid 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: 100.0%

3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester (936349-15-4) → 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid (936349-47-2)

Guidance literature:

3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester; With lithium hydroxide; water; In tetrahydrofuran; methanol; at 80 ℃; for 2h;

With hydrogenchloride; In water; pH=1; Product distribution / selectivity;

Reference yield:

methanesulfonic acid 4-(6-methoxy-pyridin-3-yl)-benzyl ester (1031435-33-2) → 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid (936349-47-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / -10 °C / Inert atmosphere

1.2: 17 h / -10 - 20 °C

2.1: water; lithium hydroxide / tetrahydrofuran; methanol / 2 h / 80 °C / Reflux

With water; sodium hydride; lithium hydroxide; In tetrahydrofuran; methanol; N,N-dimethyl-formamide; mineral oil;

Reference yield:

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester (936351-50-7) → 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid (936349-47-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.75 h / -10 °C / Inert atmosphere

1.2: 17 h / -10 - 20 °C

2.1: water; lithium hydroxide / tetrahydrofuran; methanol / 2 h / 80 °C / Reflux

With water; sodium hydride; lithium hydroxide; In tetrahydrofuran; methanol; N,N-dimethyl-formamide; mineral oil;

upstream raw materials:

3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester

methanesulfonic acid 4-(6-methoxy-pyridin-3-yl)-benzyl ester

ethyl 5-t-butylthio-2,2-dimethyl-4-oxo-pentanoate

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester

Downstream raw materials:

potassium 3-(5-(pyridin-2-ylmethoxy)-3-(2-methyl-2-propylthio)-1-(4-(2-methoxypyridin-5-yl)benzyl)indol-2-yl)-2,2-dimethylpropionate

lithium 3-(5-(pyridin-2-ylmethoxy)-3-(2-methyl-2-propylthio)-1-(4-(2-methoxypyridin-5-yl)benzyl)indol-2-yl)-2,2-dimethylpropionate

sodium 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionate

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