Imidazolidin-4-one

Base Information

• Chemical Name: Imidazolidin-4-one
• CAS No.: 1704-79-6
• Molecular Formula: C3H6N2O
• Molecular Weight: 86.0934
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30363599
• Nikkaji Number: J1.013.678D
• Wikidata: Q72482338
• ChEMBL ID: CHEMBL30446
• Mol file: 1704-79-6.mol

Synonyms:Imidazolidin-4-one;4-Imidazolidinone;1704-79-6;CHEMBL30446;4-oxoimidazolidine;imidazolidine-4-one;DTXSID30363599;BDBM50549805;MFCD01318581;AKOS006220442;AM84594;CS-0361636;FT-0725100;J-521522

Chemical Property of Imidazolidin-4-one

Chemical Property:

• Melting Point: 131 °C
• Boiling Point: 317.6 °C at 760 mmHg
• PKA: 15.75±0.20(Predicted)
• Flash Point: 179.9 °C
• PSA: 41.13000
• Density: 1.114 g/cm³
• LogP: -0.67910
• Storage Temp.: 2-8°C
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 86.048012819
• Heavy Atom Count: 6
• Complexity: 71.2

Purity/Quality:

99%, ^*data from raw suppliers

Imidazolidin-4-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NCN1

Technology Process of Imidazolidin-4-one

There total 2 articles about Imidazolidin-4-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: 95.0%

4-oxo-imidazolidine-1-carboxylic acid benzyl ester (100060-75-1) → imidazolidin-4-one (1704-79-6)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.3987/R-1986-01-0025

Reference yield: 80.0%

1-benzyl-4-imidazolidinone (114981-11-2) → imidazolidin-4-one (1704-79-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 4h; under 1824 Torr;

Reference yield: 83.0%

imidazolidin-4-one (1704-79-6) + 1-(3-Chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)-1H-pyrazole-3-carboxylic acid (1187918-68-8) → AIC-292 (1187917-12-9)

Guidance literature:

With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20 ℃;

upstream raw materials:

4-oxo-imidazolidine-1-carboxylic acid benzyl ester

1-benzyl-4-imidazolidinone

Downstream raw materials:

AIC-292

1-({5-[3-(benzyloxy)phenyl]-1-(3-chlorophenyl)-1H-pyrazol-3-yl}carbonyl)imidazolidin-4-one

1-{[5-Bromo-4-(3-chlorophenyl)thiophen-2-yl]carbonyl}imidazolidin-4-one

3-{2-(3-Chlorophenyl)-5-[(4-oxoimidazolidin-1-yl)carbonyl]thiophen-3-yl}benzenecarbonitrile

Refernces

• 1、 Nitta, Yoshihiro,Yamaguchi, Tamie,Tanaka, Toshiko. "FIRST SYNTHESIS OF 40IMIDAZOLIDINONE". . p. 25 - 28. Retrieved 2007/10/02.