1,4,7,10-Tetraazacyclododecane

Base Information

• Chemical Name: 1,4,7,10-Tetraazacyclododecane
• CAS No.: 294-90-6
• Molecular Formula: C8H20N4
• Molecular Weight: 172.274
• Hs Code.: 29339900
• European Community (EC) Number: 425-450-9,608-365-3
• NSC Number: 629374
• UNII: 964584YO2O
• DSSTox Substance ID: DTXSID60183621
• Nikkaji Number: J530.921B
• Wikipedia: Cyclen
• Wikidata: Q416407
• Metabolomics Workbench ID: 55563
• ChEMBL ID: CHEMBL19880
• Mol file: 294-90-6.mol

Synonyms:1,4,7,10-tetraazacyclododecane;cyclen;tetraaza-12-crown-4;tris acetic acid-1,4,7,10-tetraazacyclododecane

Chemical Property of 1,4,7,10-Tetraazacyclododecane

Chemical Property:

• Appearance/Colour: off- white to slightly yellow crystalline powder
• Vapor Pressure: 0.00309mmHg at 25°C
• Melting Point: 108-113 °C
• Refractive Index: 1.5872 (estimate)
• Boiling Point: 283.8 °C at 760 mmHg
• PKA: 10.53±0.20(Predicted)
• Flash Point: 129.5 °C
• PSA: 48.12000
• Density: 0.874 g/cm³
• LogP: -0.32640
• Storage Temp.: Refrigerator
• Water Solubility.: almost transparency
• XLogP3: -2.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 172.16879665
• Heavy Atom Count: 12
• Complexity: 65.1

Purity/Quality:

99% ^*data from raw suppliers

Cyclen 99+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CNCCNCCNCCN1
• Uses: Macrocyclic aza analogue of the crown ether 12-crown-4. Cyclen compounds are capable of selectively binding cations and are used as a ligand with chemicals used in MRI contrast (as well ass other imaging) agents. Cyclen is an azamocrocycle, which can be used in the development of fluorescent nanosensors for the detection of metal ions.

Technology Process of 1,4,7,10-Tetraazacyclododecane

There total 41 articles about 1,4,7,10-Tetraazacyclododecane 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: 99.23%

cyclen-glyoxal (74199-09-0,79236-92-3) → 1,4,7,10-tetraazacyclododecan (294-90-6)

Guidance literature:

With hydrogenchloride; sodium hydroxide; bromine; In water; toluene;

Reference yield: 95.0%

1,4,7,10-tetraazacyclododecane tetrahydrochloride (10045-25-7) → 1,4,7,10-tetraazacyclododecan (294-90-6)

Guidance literature:

With hydrogenchloride;

Reference yield: 94.9%

C11H13NO2 + 3-azapentane-1,5-diamine (111-40-0,98824-35-2) → 1,4,7,10-tetraazacyclododecan (294-90-6)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; potassium carbonate; In 2-methyltetrahydrofuran; at 15 ℃; for 4h; Reagent/catalyst; Temperature; Solvent;

upstream raw materials:

1,4,7,10-tetraazacyclododecane tetrahydrochloride

7-<2-(1,3-Dioxolan-2-yl)ethyl>-1,4,7,10-tetraazacyclododecane-1-carbaldehyde

cyclen tetratosylate

cis-octahydro-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylene-3,4-dione

Downstream raw materials:

1-benzyl-1,4,7,10-tetraazacyclododecane

1,4,7,10-tetrazatricyclo[5.5.1.0]tridecane

1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid

1,4,7-tribenzyl 1,4,7,10-tetraazacyclododecane 1,4,7-tricarboxylate

Refernces

Selective retention of methanol over ethanol by a cyclen-based cryptand/copper(II) complex

10.1021/ic4021417

The research investigates the selective binding of methanol over ethanol by a cyclen-based cryptand (2) in complex with a copper(II) ion. The study details the synthesis of the cryptand from dioxocyclen and its subsequent complexation with Cu(CF3SO3)2 in methanol and ethanol solvents. The resulting complexes were characterized using various techniques, including NMR, mass spectrometry, and X-ray crystallography. The study found that the complex selectively retains methanol over ethanol under cold electrospray ionization mass spectrometry (CSI-MS) conditions, with the methanol molecule forming hydrogen bonds with the diethyleneoxy unit and cyclen moiety of the complex. Thermogravimetric differential thermal analysis (TG-DTA) and density functional theory (DFT) calculations further supported the selective binding, indicating stronger retention of methanol compared to ethanol. This work represents the first example of a metal complex with a cryptand showing a preference for methanol over ethanol, highlighting the potential for designing selective binding systems for alcohols.

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