N-Caffeoylputrescine

Base Information

• Chemical Name: N-Caffeoylputrescine
• CAS No.: 26148-06-1
• Molecular Formula: C13H18 N2 O3
• Molecular Weight: 250.298
• UNII: ZE5I4Z92IW
• Metabolomics Workbench ID: 50907
• Nikkaji Number: J128.947K,J39.015A
• Wikidata: Q27102387
• Mol file: 26148-06-1.mol

Synonyms:N-Caffeoylputrescine;Paucine;29554-26-5;N-Caffeoylputrescine, (E)-;N-?Caffeoylputrescine,?(E)?-;26148-06-1;2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-;ZE5I4Z92IW;Cinnamamide, N-(4-aminobutyl)-3,4-dihydroxy-, (E)-;caffeoylputrescine;(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide;(2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propenamide;(E)-N-Caffeoylputrescine;(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide;(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide;2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (2E)-;Caffeoyl putrescin (isomer of 390);UNII-ZE5I4Z92IW;C03002;N-Caffeoylputrescine,(E)-;CHEBI:17417;KTZNZCYTXQYEHT-GQCTYLIASA-N;HY-N6085;2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (E)-;AKOS016346855;AKOS040760581;MS-23542;CS-0032361;Q27102387

Chemical Property of N-Caffeoylputrescine

Chemical Property:

• PSA: 95.58000
• LogP: 2.05730
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 250.13174244
• Heavy Atom Count: 18
• Complexity: 281

Purity/Quality:

Caffeoylputrescine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O

Technology Process of N-Caffeoylputrescine

There total 2 articles about N-Caffeoylputrescine 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: 35.3%

caffeic acid (331-39-5,501-16-6) + 1,4-diaminobutane (110-60-1) → (2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (26148-06-1)

Guidance literature:

caffeic acid; 1,4-diaminobutane; With dicyclohexyl-carbodiimide; In pyridine; at 20 ℃; for 24h;

With potassium hydroxide; In methanol; at 20 ℃; for 6h; Further stages.;

DOI:10.1271/bbb.70033

Reference yield:

→ N-caffeoylputrescine (29554-26-5,26148-06-1)

Guidance literature:

Acetylcaffeoylputrescin, alkalische Hydrolyse;

upstream raw materials:

caffeic acid

1,4-diaminobutane

Refernces