5H-Pyrrolo[1,2-A]imidazol-5-one

Base Information

• Chemical Name: 5H-Pyrrolo[1,2-A]imidazol-5-one
• CAS No.: 51789-99-2
• Molecular Formula: C6H4N2O
• Molecular Weight: 120.11
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50447527
• Wikidata: Q82266400
• Mol file: 51789-99-2.mol

Synonyms:5H-PYRROLO[1,2-A]IMIDAZOL-5-ONE;51789-99-2;pyrrolo[1,2-a]imidazol-5-one;DTXSID50447527

Chemical Property of 5H-Pyrrolo[1,2-A]imidazol-5-one

Chemical Property:

• Boiling Point: 382.4±25.0 °C(Predicted)
• PKA: 2.12±0.20(Predicted)
• PSA: 34.89000
• Density: 1.41±0.1 g/cm3(Predicted)
• LogP: 0.55010
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 120.032362755
• Heavy Atom Count: 9
• Complexity: 176

Purity/Quality:

98% ^*data from raw suppliers

5H-pyrrolo[1,2-a]imidazol-5-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=O)N2C1=NC=C2

Technology Process of 5H-Pyrrolo[1,2-A]imidazol-5-one

There total 4 articles about 5H-Pyrrolo[1,2-A]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: 90.0%

(Z)-3-(1H-Imidazol-2-yl)-acrylic acid methyl ester → pyrrolo<1,2-a>imidazol-5-one (51789-99-2)

Guidance literature:

at 800 ℃; for 0.416667h; under 0.02 Torr;

Reference yield: 69.0%

Methyl 3-(imidazolyl)acrylate → pyrrolo<1,2-a>imidazol-5-one (51789-99-2)

Guidance literature:

at 850 ℃; for 1h; under 0.001 - 0.005 Torr;

Reference yield:

methyl (E)-3-(2H-imidazol-1-yl)-acrylate (91164-68-0) → pyrrolo<1,2-a>imidazol-5-one (51789-99-2) + pyrrolo<1,2-c>imidazol-5-one (111573-52-5)

Guidance literature:

for 0.25h; under 0.017 - 0.065 Torr; Title compound not separated from byproducts.; Heating;

DOI:10.1021/jo0712502

upstream raw materials:

cycl-isopropylidene malonate

2-imidazolecarbaldehyde

methyl (E)-3-(2H-imidazol-1-yl)-acrylate

Refernces

• 1、 McNab, Hamish,Thornley, Craig. "New synthetic routes to pyrrolo-[1,2-a]- and -[1,2-c]-imidazol-5-ones by flash vacuum pyrolysis". . p. 2203 - 2209. Retrieved 2007/10/03.