1,5,9-Triazacyclododecane, 1-(phenylmethyl)-

Base Information

• Chemical Name: 1,5,9-Triazacyclododecane, 1-(phenylmethyl)-
• CAS No.: 174192-34-8
• Molecular Formula: C16H27N3
• Molecular Weight: 261.41
• DSSTox Substance ID: DTXSID30445809
• Nikkaji Number: J815.053B
• Wikidata: Q82264337
• Mol file: 174192-34-8.mol

Synonyms:1-benzyl-1,5,9-triazacyclododecane;Mono-N-Benzyl TACD;174192-34-8;1,5,9-Triazacyclododecane, 1-(phenylmethyl)-;SCHEMBL15046526;DTXSID30445809

Chemical Property of 1,5,9-Triazacyclododecane, 1-(phenylmethyl)-

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 261.220497874
• Heavy Atom Count: 19
• Complexity: 202

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCCN(CCCNC1)CC2=CC=CC=C2

Technology Process of 1,5,9-Triazacyclododecane, 1-(phenylmethyl)-

There total 3 articles about 1,5,9-Triazacyclododecane, 1-(phenylmethyl)- 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: 99.0%

5-(phenylmethyl)-5,9-diaza-1-azoniabicyclo<7.3.1>tridec-1(13)-ene → 1-(phenylmethyl)-1,5,9-triazacyclododecane (174192-34-8)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 16h; Heating;

DOI:10.1021/jo951637h

Reference yield: 92.0%

5-Benzyl-5,9-diaza-1-azonia-bicyclo[7.3.1]tridec-1(13)-ene; bromide → 1-(phenylmethyl)-1,5,9-triazacyclododecane (174192-34-8)

Guidance literature:

With sodium hydroxide; for 1h; Heating;

DOI:10.1016/S0040-4039(97)00241-4

Reference yield:

benzyl bromide (100-39-0) → 1-(phenylmethyl)-1,5,9-triazacyclododecane (174192-34-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / CHCl₃ / 1.5 h / 25 °C

2: 92 percent / 0.1 M NaOH / 1 h / Heating

With sodium hydroxide; In chloroform;

DOI:10.1016/S0040-4039(97)00241-4

upstream raw materials:

benzyl bromide

Downstream raw materials:

9-Benzyl-1,5,9-triaza-cyclododecane-1,5-dicarboxylic acid di-tert-butyl ester

N-benzyl-1,5,9-triazacyclododecane copper(II)⁽²⁺⁾