2-amino-3-hexyl-4H-imidazol-5-one

Base Information

• Chemical Name: 2-amino-3-hexyl-4H-imidazol-5-one
• CAS No.: 94087-67-9
• Molecular Formula: C₉H₁₇N₃O
• Molecular Weight: 183.253
• DSSTox Substance ID: DTXSID30240437
• Nikkaji Number: J368.066E
• Mol file: 94087-67-9.mol

Synonyms:DTXSID30240437

Chemical Property of 2-amino-3-hexyl-4H-imidazol-5-one

Chemical Property:

• Vapor Pressure: 0.00305mmHg at 25°C
• Boiling Point: 284°Cat760mmHg
• Flash Point: 125.6°C
• PSA: 59.68000
• Density: 1.16g/cm³
• LogP: 1.24680
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 183.137162174
• Heavy Atom Count: 13
• Complexity: 213

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCN1CC(=O)N=C1N

Technology Process of 2-amino-3-hexyl-4H-imidazol-5-one

There total 3 articles about 2-amino-3-hexyl-4H-imidazol-5-one 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:

hexan-1-amine (111-26-2) → hexylcreatinine (94087-67-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: tetrahydrofuran; diethyl ether / 3.5 h / 0 °C / Inert atmosphere

2.1: sodium hydride / tetrahydrofuran; mineral oil / 1.33 h / 0 °C / Inert atmosphere

2.2: 0 °C / Inert atmosphere

3.1: ammonium hydroxide / 0.5 h / 20 °C

With ammonium hydroxide; sodium hydride; In tetrahydrofuran; diethyl ether; mineral oil;

DOI:10.1021/jacs.9b12071

Reference yield:

n-hexylcyanamide (15784-76-6) → hexylcreatinine (94087-67-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran; mineral oil / 1.33 h / 0 °C / Inert atmosphere

1.2: 0 °C / Inert atmosphere

2.1: ammonium hydroxide / 0.5 h / 20 °C

With ammonium hydroxide; sodium hydride; In tetrahydrofuran; mineral oil;

DOI:10.1021/jacs.9b12071

Reference yield:

methyl-2-[cyano(hexyl)amino]acetate → hexylcreatinine (94087-67-9)

Guidance literature:

With ammonium hydroxide; at 20 ℃; for 0.5h;

DOI:10.1021/jacs.9b12071

upstream raw materials:

hexan-1-amine

n-hexylcyanamide

Refernces