4-Imidazolone

Base Information

• Chemical Name: 4-Imidazolone
• CAS No.: 1968-28-1
• Molecular Formula: C₃H₄N₂O
• Molecular Weight: 84.0776
• NSC Number: 382330
• DSSTox Substance ID: DTXSID30274272
• Nikkaji Number: J776.713G
• Wikidata: Q3149006
• Metabolomics Workbench ID: 38518
• ChEMBL ID: CHEMBL2447922
• Mol file: 1968-28-1.mol

Synonyms:4-imidazolone;1,4-dihydroimidazol-5-one;IMIDAZOLINONE;1968-28-1;imidazol-4-one;imidazolin-5-one;4,5-dihydro-1H-imidazol-5-one;CHEBI:28470;3,5-dihydro-4H-imidazol-4-one;71713-87-6;CHEMBL2447922;CHEBI:51023;DTXSID30274272;1,5-dihydro-4H-imidazol-4-one;NSC382330;AKOS006352890;NSC-382330;C06195;A903103

Chemical Property of 4-Imidazolone

Chemical Property:

• Boiling Point: 137.3°Cat760mmHg
• Flash Point: 36.8°C
• Density: 1.44g/cm³
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 84.032362755
• Heavy Atom Count: 6
• Complexity: 97

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NC=N1

Technology Process of 4-Imidazolone

There total 11 articles about 4-Imidazolone 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: 93.0%

2-aminoacetonitrile hydrochloride (6011-14-9) + trimethyl orthoformate (149-73-5) → 2-Imidazolin-4(5)-one (1968-28-1)

Guidance literature:

for 0.5h; Heating;

Reference yield: 90.0%

2-aminoacetonitrile hydrochloride (6011-14-9) + orthoformic acid triethyl ester (122-51-0) → 4(5)-imidazolone (1968-28-1)

Guidance literature:

for 0.5h; Heating;

DOI:10.1016/S0040-4039(00)99884-8

Reference yield: 90.0%

2-aminoacetonitrile hydrochloride (6011-14-9) + trimethyl orthoformate (149-73-5) → 4(5)-imidazolone (1968-28-1)

Guidance literature:

for 0.5h; Heating;

DOI:10.1016/S0040-4039(00)99884-8

upstream raw materials:

N-formimidoyl-glycine phenethyl ester; hydrochloride

5-nitro-1H-imidazole

2-aminoacetonitrile hydrochloride

orthoformic acid triethyl ester

Refernces

Synthesis of the marine alkaloids rhopaladins A, B, C and D

10.1016/S0040-4020(02)00171-0

The research describes the total synthesis of four marine alkaloids, rhopaladins A-D, isolated from the Okinawan marine tunicate Rhopalaea sp. The synthesis involves two key steps: an imidate-based cyclization with tryptophan esters to form the imidazolinone unit, and a new synthesis of indol-3-yl-carbonyl nitriles from indol-3-yl-carboxaldehydes using trimethylsilyl cyanide followed by oxidation with DDQ. The synthesis starts from indol-3-yl-carbonyl nitriles, which are transformed into imidates and then coupled with tryptophan esters. The final O-demethylation step yields rhopaladins A and B. The study also details the preparation of necessary precursors, such as (1H-indol-3-yl)-(trimethylsiloxy)acetonitrile and (5-bromo-1H-indol-3-yl)carbonyl nitrile, using various reagents like TMSCN and DDQ. The synthesized compounds were characterized by spectroscopic data, and the methods developed offer advantages in terms of yield, reaction time, and tolerance towards different substituents.

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