3-(1H-imidazol-1-ylmethyl)aniline

Base Information

• Chemical Name: 3-(1H-imidazol-1-ylmethyl)aniline
• CAS No.: 120107-85-9
• Molecular Formula: C10H11 N3
• Molecular Weight: 173.217
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID20424305
• Wikidata: Q82236828
• Pharos Ligand ID: 3KLDZNDYYZXC
• ChEMBL ID: CHEMBL597369
• Mol file: 120107-85-9.mol

Synonyms:120107-85-9;3-(1H-imidazol-1-ylmethyl)aniline;3-(imidazol-1-ylmethyl)aniline;3-(1-Imidazolylmethyl)aniline;3-((1H-imidazol-1-yl)methyl)aniline;Benzenamine, 3-(1H-imidazol-1-ylmethyl)-;3-Imidazol-1-ylmethyl-phenylamine;CHEMBL597369;MFCD07801129;3-[(1H-Imidazol-1-yl)methyl]aniline;D0C7YL;1-(3-aminobenzyl)imidazole;SCHEMBL860653;3-(Imidazo-1-ylmethyl)aniline;DTXSID20424305;CHEBI:194826;HOZXQBSHRUITCX-UHFFFAOYSA-N;BDBM50307218;STK803111;AKOS000151578;AC-7276;3-(1H-Imidazol-1-ylmethyl)benzenamine;AS-31271;PD180745;SY005460;[3-(1H-imidazol-1-ylmethyl)phenyl]amine;CS-0208379;FT-0642933;EN300-35816;1-(1H-imidazol-1-yl)-1-(3-aminophenyl)methane;W-205079;Z285163628

Chemical Property of 3-(1H-imidazol-1-ylmethyl)aniline

Chemical Property:

• Vapor Pressure: 2.23E-06mmHg at 25°C
• Melting Point: 72 °C
• Boiling Point: 392.8°Cat760mmHg
• Flash Point: 191.4°C
• PSA: 43.84000
• Density: 1.16g/cm³
• LogP: 2.09480
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 173.095297364
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

3-(1H-Imidazol-1-ylmethyl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N)CN2C=CN=C2
• Uses: 3-(1H-Imidazol-1-ylmethyl)aniline functions as a selective aldosterone synthase inhibitors. Research on antibacterial and antifungal agents (benzenamine derivatives).

Technology Process of 3-(1H-imidazol-1-ylmethyl)aniline

There total 7 articles about 3-(1H-imidazol-1-ylmethyl)aniline 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%

1-(1H-imidazol-1-yl)-1-[3-[(tert-butoxycarbonyl)amino]phenyl]-methane (892393-24-7) → 3-(1H-imidazol-1-ylmethyl)benzenamine (120107-85-9)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; methanol; at 25 ℃; for 4h;

Reference yield: 85.0%

1-(3-nitro-benzyl)-1H-imidazole (56643-75-5) → 3-(1H-imidazol-1-ylmethyl)benzenamine (120107-85-9)

Guidance literature:

With hydrogenchloride; tin; water; for 1.5h; Reflux;

DOI:10.1021/jm8012757

Reference yield:

imidazolyl sodium (5587-42-8) + 1-bromomethyl-3-nitrobenzene (3958-57-4) → 3-(1H-imidazol-1-ylmethyl)benzenamine (120107-85-9)

Guidance literature:

With hydrogen; palladium; In N-methyl-acetamide; ethanol; Petroleum ether;

upstream raw materials:

1-(3-nitro-benzyl)-1H-imidazole

1-bromomethyl-3-nitrobenzene

1-(1H-imidazol-1-yl)-1-[3-[(tert-butoxycarbonyl)amino]phenyl]-methane

imidazolyl sodium

Downstream raw materials:

[1-(2-Chloro-phenyl)-meth-(E)-ylidene]-(3-imidazol-1-ylmethyl-phenyl)-amine

N-(4-{[(E)-3-Imidazol-1-ylmethyl-phenylimino]-methyl}-phenyl)-acetamide

[1-(2,4-Dichloro-phenyl)-meth-(E)-ylidene]-(3-imidazol-1-ylmethyl-phenyl)-amine

5-(3-((1H-imidazol-1-yl)methyl)phenylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

Refernces

• 1、 O'Neill, Paul M.,Shone, Alison E.,Stanford, Deborah,Nixon, Gemma,Asadollahy, Eghbaleh,Park, B. Kevin,Maggs, James L.,Roberts, Phil,Stocks, Paul A.,Biagini, Giancarlo,Bray, Patrick G.,Davies, Jill,Berry, Neil,Hall, Charlotte,Rimmer, Karen,Winstanley, Peter A.,Hindley, Stephen,Bambal, Ramesh B.,Davis, Charles B.,Bates, Martin,Gresham, Stephanie L.,Brigandi, Richard A.,Gomez-de-las-Heras, Federico M.,Gargallo, Domingo V.,Parapini, Silvia,Vivas, Livia,Lander, Hollie,Taramelli, Donatella,Ward, Stephen A.. "Synthesis, antimalarial activity, and preclinical pharmacology of a novel series of 4'-fluoro and 4'-chloro analogues of amodiaquine. identification of a suitable "back-up" compound for N-tert-butyl isoquine". supporting information; experimental part. p. 1828 - 1844. Retrieved 2009/12/31.
• 2、 -. "2-Pyridinecarbothioamides and pharmaceutical compositions comprising the same". . . Retrieved 2008/06/13.