N1-Acetylspermidine

Base Information

• Chemical Name: N1-Acetylspermidine
• CAS No.: 14278-49-0
• Molecular Formula: C9H21 N3 O
• Molecular Weight: 187.285
• Hs Code.: 2924199090
• DSSTox Substance ID: DTXSID80162175
• Nikkaji Number: J354.012J
• Wikidata: Q3869337
• Metabolomics Workbench ID: 37703
• ChEMBL ID: CHEMBL176800
• Mol file: 14278-49-0.mol

Synonyms:1-N-acetylspermidine;N(1)-acetylspermidine;N-acetylspermidine

Chemical Property of N1-Acetylspermidine

Chemical Property:

• Vapor Pressure: 5.42E-06mmHg at 25°C
• Boiling Point: 380.5°Cat760mmHg
• Flash Point: 183.9°C
• PSA: 70.64000
• Density: 0.957g/cm³
• LogP: 1.77260
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 187.168462302
• Heavy Atom Count: 13
• Complexity: 128

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCCNCCCCN

Technology Process of N1-Acetylspermidine

There total 6 articles about N1-Acetylspermidine 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: 97.0%

{4-[(3-Acetylamino-propyl)-tert-butoxycarbonyl-amino]-butyl}-carbamic acid tert-butyl ester (126993-29-1) → N1-Acetyl-Spermidine (14278-49-0)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 3h; Ambient temperature;

Reference yield: 7.5%

N-acetoxysuccinimide (14464-29-0,57212-69-8) + N-(3-aminopropyl)-1,4-diaminobutane (124-20-9) → N1-Acetyl-Spermidine (14278-49-0)

Guidance literature:

In dichloromethane; at 0 - 20 ℃; for 18h; Inert atmosphere;

DOI:10.1002/anie.202005915

Reference yield:

1-(4-aminobutyl)-1,2,3,4,5,6-hexahydropyrimidine (73453-98-2) → N1-Acetyl-Spermidine (14278-49-0)

Guidance literature:

Multi-step reaction with 3 steps

1: acetonitrile

2: triethylamine / 18-crown-6 / CH₂Cl₂

3: 0.44 g / malonic acid, pyridine / ethanol / 2 h / Heating

With pyridine; malonic acid; triethylamine; 18-crown-6 ether; In ethanol; dichloromethane; acetonitrile;

DOI:10.1021/jo00160a038

upstream raw materials:

1-[3-(4-Amino-butyl)-tetrahydro-pyrimidin-1-yl]-ethanone

{4-[(3-Acetylamino-propyl)-tert-butoxycarbonyl-amino]-butyl}-carbamic acid tert-butyl ester

1-(4-aminobutyl)-1,2,3,4,5,6-hexahydropyrimidine

Toluene-4-sulfonic acid; compound with 4-(tetrahydro-pyrimidin-1-yl)-butylamine

Downstream raw materials:

Trimethylenediamine

N¹,N³-spermidinebis(acetamide)

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