Deacyl acebutolol

Base Information

• Chemical Name: Deacyl acebutolol
• CAS No.: 57898-80-3
• Molecular Formula: C14H22N2O3
• Molecular Weight: 266.34
• Hs Code.: 2922509090
• UNII: 2JZ6BC3K11
• DSSTox Substance ID: DTXSID10992866
• Nikkaji Number: J1.305.673K
• Wikidata: Q27254843
• Mol file: 57898-80-3.mol

Synonyms:Deacyl acebutolol;57898-80-3;rac N-Desbutyroyl Acebutolol;M and B 17127;1-(5-Amino-2-(2-hydroxy-3-(isopropylamino)-propoxy)phenyl)ethanone;M and B-17127;N-Desbutyroyl acebutolol;racN-Desbutyroyl-d5Acebutolol;1-(5-Amino-2-((2RS)-2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanone;2JZ6BC3K11;DL-1-(2-Acetyl-4-aminophenoxy)-3-isopropylaminopropan-2-ol;Ethanone, 1-(5-amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-;Acetolol;1-(5-Amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanone;1-(5-Amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanone, (RS)-;Ethanone, 1-(5-amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+/-)-;72143-02-3;1-(5-amino-2-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)ethanone;UNII-2JZ6BC3K11;Acebutolol hydrochloride impurity D [EP];1-[5-amino-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone;DTXSID10992866;(+/-)-1-[5-Amino-2-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]ethanone;HY-135252;CS-0110262;FT-0665860;B 17127;Q27254843;ACEBUTOLOL HYDROCHLORIDE IMPURITY D [EP IMPURITY];1-(5-Amino-2-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethan-1-one

Chemical Property of Deacyl acebutolol

Chemical Property:

• Appearance/Colour: Pale Yellow to Light Yellow Solid
• Melting Point: 102-104°C
• PSA: 84.58000
• LogP: 2.18120
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 266.16304257
• Heavy Atom Count: 19
• Complexity: 284

Purity/Quality:

99% ^*data from raw suppliers

rac N-desbutyroyl acebutolol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NCC(COC1=C(C=C(C=C1)N)C(=O)C)O
• Uses: The major metabolite of Acebutolol (A123800). rac N-Desbutyroyl Acebutolol (Acebutolol EP Impurity D) is a major metabolite of Acebutolol (A123800).

Technology Process of Deacyl acebutolol

There total 3 articles about Deacyl acebutolol 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:

acebutolol hydrochloride (34381-68-5,96450-12-3) → acetolol (57898-80-3,72143-02-3)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 5h;

DOI:10.1016/j.bcp.2015.09.016

Reference yield:

Acebutolol (37517-30-9,68107-82-4) → acetolol (57898-80-3,72143-02-3)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 5h;

DOI:10.1002/chem.202002415

Reference yield:

→ acetolol (57898-80-3,72143-02-3)

Guidance literature:

DOI:10.1021/jm00225a012

upstream raw materials:

acebutolol hydrochloride

Acebutolol

Refernces

• 1、 Cai, Xuekang,Zhang, Jia,Lu, Jiaqi,Yi, Long,Han, Zheng,Zhang, Shuixing,Yang, Xing,Liu, Guanshu. "N-Aryl Amides as Chemical Exchange Saturation Transfer Magnetic Resonance Imaging Contrast Agents". supporting information. p. 11705 - 11709. Retrieved 2020/08/13.