Acetylagmatine

Base Information

• Chemical Name: Acetylagmatine
• CAS No.: 3031-89-8
• Molecular Formula: C₇H₁₆N₄O
• Molecular Weight: 172.23
• Hs Code.: 2925290090
• DSSTox Substance ID: DTXSID30331430
• Nikkaji Number: J33.392A
• Wikidata: Q27105656
• Metabolomics Workbench ID: 52910
• Mol file: 3031-89-8.mol

Synonyms:Acetylagmatine;N-(4-guanidinobutyl)acetamide;3031-89-8;[4-(acetylamino)butyl]guanidine;N-(4-carbamimidamidobutyl)acetamide;N-(4-carbamimidamidobutyl)ethanamide;N-(4-{[amino(imino)methyl]amino}butyl)acetamide;N-Acetylagmatine (acetate salt);C02131;CHEBI:2412;SCHEMBL14598288;DTXSID30331430;Q27105656

Chemical Property of Acetylagmatine

Chemical Property:

• PSA: 94.49000
• LogP: 1.41700
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 172.13241115
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCCCN=C(N)N

Technology Process of Acetylagmatine

There total 2 articles about Acetylagmatine 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:

acetic anhydride (108-24-7) → N-acetylagmatine (3031-89-8)

Guidance literature:

With acetic acid;

Reference yield:

1-(4-aminobutyl)guanidine (306-60-5) + acetylcoenzyme A (72-89-9) → N-acetylagmatine (3031-89-8)

Guidance literature:

With dipyridin-4-yl disulfide; wild-type arylalkylamine N-acyltransferase from Tribolium castaneum; In aq. buffer; pH=8; Kinetics; Enzymatic reaction;

DOI:10.1021/acschembio.9b00973

upstream raw materials:

acetic anhydride

1-(4-aminobutyl)guanidine

acetylcoenzyme A