2-(5-Formyl-imidazol-1-ylmethyl)-benzonitrile

Base Information

• Chemical Name: 2-(5-Formyl-imidazol-1-ylmethyl)-benzonitrile
• CAS No.: 655235-91-9
• Molecular Formula: C12H9N3O
• Molecular Weight: 211.22
• DSSTox Substance ID: DTXSID50591216
• Wikidata: Q82484939
• Mol file: 655235-91-9.mol

Synonyms:655235-91-9;2-(5-FORMYL-IMIDAZOL-1-YLMETHYL)-BENZONITRILE;2-((5-Formyl-1H-imidazol-1-yl)methyl)benzonitrile;2-[(5-FORMYLIMIDAZOL-1-YL)METHYL]BENZONITRILE;2-[(5-Formyl-1H-imidazol-1-yl)methyl]benzonitrile;DTXSID50591216;2-[(5-formyl-1H-imidazol-1-yl)methyl]-Benzonitrile

Chemical Property of 2-(5-Formyl-imidazol-1-ylmethyl)-benzonitrile

Chemical Property:

• PSA: 58.68000
• LogP: 1.61558
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.074561919
• Heavy Atom Count: 16
• Complexity: 296

Purity/Quality:

98% ^*data from raw suppliers

2-(5-formyl-imidazol-1-ylmethyl)-benzonitrile 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CN2C=NC=C2C=O)C#N

Technology Process of 2-(5-Formyl-imidazol-1-ylmethyl)-benzonitrile

There total 1 articles about 2-(5-Formyl-imidazol-1-ylmethyl)-benzonitrile 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:

2-(bromomethyl)benzonitrile (22115-41-9) + (1-tritylimidazol-4-yl)carboxaldehyde (33016-47-6) → C12H9N3O (655235-91-9)

Guidance literature:

In acetonitrile; at 20 - 60 ℃; Inert atmosphere;

DOI:10.1021/jm900030h

Reference yield:

5-amino-biphenyl-2-carboxylic acid methyl ester (51990-95-5) + C12H9N3O (655235-91-9) → 5-{[3-(2-cyanobenzyl)-3H-imidazol-4-ylmethyl]-amino}-biphenyl-2-carboxylic acid methyl ester (489409-45-2)

Guidance literature:

5-amino-biphenyl-2-carboxylic acid methyl ester; C₁₂H₉N₃O; In methanol; at 20 ℃; for 1h; Molecular sieve; Inert atmosphere;

With sodium cyanoborohydride; acetic acid; In methanol; at 20 ℃; Inert atmosphere; Molecular sieve;

DOI:10.1021/jm900030h

upstream raw materials:

2-(bromomethyl)benzonitrile

(1-tritylimidazol-4-yl)carboxaldehyde

Downstream raw materials:

5-{[3-(2-cyanobenzyl)-3H-imidazol-4-ylmethyl]-amino}-biphenyl-2-carboxylic acid methyl ester

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