1,3-Benzodioxol-5-ylmethyl(benzyl)azanium

Base Information

• Chemical Name: 1,3-Benzodioxol-5-ylmethyl(benzyl)azanium
• CAS No.: 4720-73-4
• Molecular Formula: C15H16NO2+
• Molecular Weight: 241.29
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID20426167
• Wikidata: Q82239134
• Mol file: 4720-73-4.mol

Synonyms:1,3-benzodioxol-5-ylmethyl(benzyl)azanium;DTXSID20426167

Chemical Property of 1,3-Benzodioxol-5-ylmethyl(benzyl)azanium

Chemical Property:

• Vapor Pressure: 1.44E-05mmHg at 25°C
• Boiling Point: 366.6°Cat760mmHg
• Flash Point: 149.6°C
• PSA: 30.49000
• Density: g/cm³
• LogP: 3.09600
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 242.118103753
• Heavy Atom Count: 18
• Complexity: 253

Purity/Quality:

98%min ^*data from raw suppliers

Benzo[1,3]dioxol-5-ylmethyl-benzyl-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C[NH2+]CC3=CC=CC=C3

Technology Process of 1,3-Benzodioxol-5-ylmethyl(benzyl)azanium

There total 23 articles about 1,3-Benzodioxol-5-ylmethyl(benzyl)azanium 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: 94.0%

piperonylonitrile (4421-09-4) + benzyl alcohol (100-51-6,185532-71-2) → 1-(benzo[d][1,3]dioxol-5-yl)-N-benzylmethanamine (4720-73-4)

Guidance literature:

With rhodium(III) chloride hydrate; potassium carbonate; triphenylphosphine; at 140 ℃; for 9h; Inert atmosphere;

DOI:10.1002/chem.201003095

Reference yield: 90.0%

C19H25NO2Si (1384953-92-7) → 1-(benzo[d][1,3]dioxol-5-yl)-N-benzylmethanamine (4720-73-4)

Guidance literature:

C₁₉H₂₅NO₂Si; With hydrogenchloride; In diethyl ether; at 23 ℃; for 1h; Inert atmosphere;

With sodium hydrogencarbonate; In methanol; water; at 23 ℃; for 2h; Inert atmosphere;

DOI:10.1021/ja304547s

Reference yield: 89.0%

N-benzylbenzo[d][1,3]dioxole-5-carboxamide (349113-92-4) → 1-(benzo[d][1,3]dioxol-5-yl)-N-benzylmethanamine (4720-73-4)

Guidance literature:

With 1,1,3,3-Tetramethyldisiloxane; zinc trifluoromethanesulfonate; In toluene; at 100 ℃; chemoselective reaction; Inert atmosphere;

DOI:10.1002/chem.201101143

upstream raw materials:

piperonal N-benzylimine

piperonol

benzyl bromide

N¹-benzo[1,3]dioxol-5-ylmethyl-N¹,N⁴,N⁴-tribenzyl-2-(tetrahydro-pyran-2-yloxymethyl)-terephthalamide

Downstream raw materials:

2-(Benzo[1,3]dioxol-5-ylmethyl-benzyl-amino)-1-phenyl-ethanone

C₂₂H₁₈INO₃

N-benzo[1,3]dioxol-5-ylmethyl-N-benzyl-2-pyrazol-1-yl-benzamide

4'-trifluoromethyl-biphenyl-2-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-benzyl-amide

Refernces

• 1、 Adeyemi, Christiana M.,Hoppe, Heinrich C.,Isaacs, Michelle,Mnkandhla, Dumisani,Lobb, Kevin A.,Klein, Rosalyn,Kaye, Perry T.. "Synthesis and anti-parasitic activity of N-benzylated phosphoramidate Mg2+-chelating ligands". supporting information. . Retrieved 2020/11/05.
• 2、 Kuhn, Bernd,Tichy, Michal,Wang, Lingle,Robinson, Shaughnessy,Martin, Rainer E.,Kuglstatter, Andreas,Benz, J?rg,Giroud, Maude,Schirmeister, Tanja,Abel, Robert,Diederich, Fran?ois,Hert, Jér?me. "Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors". . p. 2485 - 2497. Retrieved 2017/04/03.