Imidazoleacetic acid

Base Information

• Chemical Name: Imidazoleacetic acid
• CAS No.: 645-65-8
• Molecular Formula: C5H6N2O2
• Molecular Weight: 126.115
• Hs Code.: 2933290090
• European Community (EC) Number: 864-440-2
• NSC Number: 60104
• UNII: IGZ30Z24EJ
• DSSTox Substance ID: DTXSID50214751
• Nikkaji Number: J38.564F
• Wikidata: Q27891434
• Pharos Ligand ID: G79UBUMHUHUS
• Metabolomics Workbench ID: 37979
• ChEMBL ID: CHEMBL784
• Mol file: 645-65-8.mol

Synonyms:IMAC;imidazole-4-acetic acid;imidazole-4-acetic acid hydrochloride;imidazole-4-acetic acid, sodium salt;imidazoleacetic acid;imidazolyl-4-acetic acid

Chemical Property of Imidazoleacetic acid

Chemical Property:

• Melting Point: 217-219 °C (decomp)
• Boiling Point: 447.343 °C at 760 mmHg
• PKA: 3.60±0.10(Predicted)
• Flash Point: 224.345 °C
• PSA: 65.98000
• Density: 1.426 g/cm³
• LogP: 0.03680
• Storage Temp.: 2-8°C
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 126.042927438
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

99%, ^*data from raw suppliers

Imidazolyl-4-aceticacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NC=N1)CC(=O)O

Technology Process of Imidazoleacetic acid

There total 8 articles about Imidazoleacetic acid 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:

4-cyanomethylimidazole (18502-05-1) → 2-(1H-imidazol-4-yl)acetic acid (645-65-8)

Guidance literature:

With ethanol; sodium;

Reference yield:

urocanic Acid (3465-72-3) → 2-(1H-imidazol-4-yl)acetic acid (645-65-8) + 4(5)formylimidazole (3034-50-2) + imidazole-4-carboxylic acid (1072-84-0)

Guidance literature:

With dihydrogen peroxide; pH=7.2; Product distribution / selectivity; aqueous phosphate buffer;

Reference yield:

urocanic Acid (3465-72-3) → 2-(1H-imidazol-4-yl)acetic acid (645-65-8) + 4(5)formylimidazole (3034-50-2) + imidazole-4-carboxylic acid (1072-84-0) + (Z)-urocanic acid (7699-35-6)

Guidance literature:

With dihydrogen peroxide; pH=7.2; Product distribution / selectivity; aqueous phosphate buffer; UV-irradiation;

upstream raw materials:

4-cyanomethylimidazole

2-(1H-imidazol-4-yl)ethanol

water

urocanic Acid

Downstream raw materials:

methyl 2-(1H-imidazol-4-yl)acetate hydrochloride

N-Methyl-N-methoxy-2-(1-triphenylmethyl-1H-imidazol-4-yl)acetamide

4-cyanomethylimidazole

Refernces

• 1、 Widler, Leo,Jaeggi, Knut A.,Glatt, Markus,Müller, Klaus,Bachmann, Rolf,Bisping, Michael,Born, Anne-Ruth,Cortesi, Reto,Guiglia, Gabriela,Jeker, Heidi,Klein, Rémy,Ramseier, Ueli,Schmid, Johann,Schreiber, Gerard,Seltenmeyer, Yves,Green, Jonathan R.. "Highly potent geminal bisphosphonates. From pamidronate disodium (Aredia) to zoledronic acid (Zometa)". . p. 3721 - 3738. Retrieved 2007/10/03.