methyl 4-(1H-imidazol-2-yl)benzoate

Base Information

• Chemical Name: methyl 4-(1H-imidazol-2-yl)benzoate
• CAS No.: 125903-39-1
• Molecular Formula: C11H10N2O2
• Molecular Weight: 202.20900
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID60363087
• Nikkaji Number: J2.550.723A
• Wikidata: Q82146649
• ChEMBL ID: CHEMBL1428637
• Mol file: 125903-39-1.mol

Synonyms:125903-39-1;methyl 4-(1H-imidazol-2-yl)benzoate;4-(1H-Imidazol-2-yl)-benzoic acid methyl ester;METHYL 4-(1H-2-IMIDAZOLYL)BENZOATE;Methyl4-(1H-imidazol-2-yl)benzoate;Methyl 4-(imidazol-2-yl)benzoate;4-(1h-imidazol-2-yl)benzoic acid methyl ester;methyl 4-(1H-imidazol-2-yl)benzenecarboxylate;MLS000764203;CHEMBL1428637;DTXSID60363087;HMS2676H08;Methyl 4-(2-Imidazolyl)-benzoiate;MFCD01316442;AKOS015992725;4G-314S;MB01796;SMR000335026;4-(2-Imidazolyl)benzoic acid methyl ester;CS-0172502;A909098;J-400997

Chemical Property of methyl 4-(1H-imidazol-2-yl)benzoate

Chemical Property:

• PSA: 54.98000
• LogP: 1.86330
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-(1H-2-imidazolyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C2=NC=CN2

Technology Process of methyl 4-(1H-imidazol-2-yl)benzoate

There total 2 articles about methyl 4-(1H-imidazol-2-yl)benzoate 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: 60.0%

methanol (67-56-1) + 4-(1H-Imidazol-2-yl)-benzoic acid (108035-45-6) → 4-(1H-imidazol-2-yl)benzoic acid methyl ester (125903-39-1)

Guidance literature:

With boron trifluoride diethyl etherate; for 40h; Heating;

DOI:10.1021/jm00166a003

Reference yield:

C15H22O4N2 → 4-(1H-imidazol-2-yl)benzoic acid methyl ester (125903-39-1)

Guidance literature:

With hydrogenchloride; In methanol; for 5h; Heating;

DOI:10.1016/j.tet.2007.11.009

Reference yield: 99.0%

4-(1H-imidazol-2-yl)benzoic acid methyl ester (125903-39-1) → sodium 2-(4-(CO2Me)phenyl)imidazolide

Guidance literature:

With sodium hydride; In tetrahydrofuran; at -35 ℃; for 76h; Inert atmosphere; Glovebox;

DOI:10.1039/c9dt03511g

upstream raw materials:

methanol

4-(1H-Imidazol-2-yl)-benzoic acid

Downstream raw materials:

N-<2-(diethylamino)ethyl>-4-(1H-imidazol-2-yl)benzamide

Refernces

• 1、 Morgan, Thomas K.,Lis, Randall,Lumma, William C.,Nickisch, Klaus,Wohl, Ronald A.,et al.. "Synthesis and Cardiac Electrophysiological Activity of N-Substituted-4-(1H-imidazol-1-yl)benzamides-New Selective Class III Agents". . p. 1091 - 1097. Retrieved 2007/10/02.