1,4,7-Triazacyclononane trihydrochloride

Base Information

• Chemical Name: 1,4,7-Triazacyclononane trihydrochloride
• CAS No.: 58966-93-1
• Molecular Formula: C6H18Cl3N3
• Molecular Weight: 238.588
• Hs Code.: 29339900
• European Community (EC) Number: 625-619-9
• DSSTox Substance ID: DTXSID30369319
• Mol file: 58966-93-1.mol

Synonyms:58966-93-1;1,4,7-Triazacyclononane trihydrochloride;1,4,7-triazonane Trihydrochloride;1,4,7-triazonane;trihydrochloride;MFCD00074887;1H-1,4,7-Triazonine, octahydro-, trihydrochloride;Octahydro-1H-1,4,7-triazonine Trihydrochloride;1,4,7-Triazonane triHCl;C6H18Cl3N3;1,4,7-triazonaneTrihydrochloride;DTXSID30369319;HNPMVNQYFPWBKI-UHFFFAOYSA-N;(4-BUTYL-BENZYL)-HYDRAZINE;AMY38506;BCP10134;AKOS015845403;1,4,7-TRIAZACYCLONONANE 3HCL;AS-19124;CS-0105719;T1600;1,4,7-Triazacyclononane trihydrochloride, 97%;F19546;A827180;B2699-153380

Chemical Property of 1,4,7-Triazacyclononane trihydrochloride

Chemical Property:

• Appearance/Colour: Off-White to yellow crystalline powder
• Vapor Pressure: 0.0176mmHg at 25°C
• Melting Point: 288 °C
• Boiling Point: 254.1 °C at 760 mmHg
• Flash Point: 87.2 °C
• PSA: 36.09000
• LogP: 2.16120
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 237.056631
• Heavy Atom Count: 12
• Complexity: 45.1

Purity/Quality:

98.0% ^*data from raw suppliers

1,4,7-Triazacyclononane trihydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CNCCNCCN1.Cl.Cl.Cl
• Uses: 1,4,7-Triazacyclononane Trihydrochloride is a useful compound in the organic synthesis of ligands and compounds requiring a triazacyclononane group.

Technology Process of 1,4,7-Triazacyclononane trihydrochloride

There total 7 articles about 1,4,7-Triazacyclononane trihydrochloride 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%

N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane (52667-89-7) → 1,4,7-triazacyclononane trihydrochloride (58966-93-1)

Guidance literature:

N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane; With sulfuric acid; at 100 ℃; for 72h; Inert atmosphere;

With sodium hydroxide; In water; Inert atmosphere;

With hydrogenchloride; In water; pH=1;

DOI:10.1021/ja2098222

Reference yield: 89.0%

1,4-di-tert-butyl-1,4,7-triazacyclononane → 1,4,7-triazacyclononane trihydrochloride (58966-93-1)

Guidance literature:

With hydrogenchloride; In water; at 95 ℃; Sealed tube;

DOI:10.1002/ejoc.201801323

Reference yield: 84.0%

N,N'-bis(p-toluenesulfonyl)-1,4,7-triazacyclononane (95388-08-2) → 1,4,7-triazacyclononane trihydrochloride (58966-93-1)

Guidance literature:

N,N'-bis(p-toluenesulfonyl)-1,4,7-triazacyclononane; With sulfuric acid; at 120 ℃; for 72h; Green chemistry;

With hydrogenchloride; In ethanol; water; Green chemistry;

DOI:10.1039/c6gc01896c

upstream raw materials:

N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane

N,N'-bis(p-toluenesulfonyl)-1,4,7-triazacyclononane

ethylene dibromide

3-azapentane-1,5-diamine

Downstream raw materials:

1,4-di-tert-butyl 1,4,7-triazonane-1,4-dicarboxylate

1,4-di-tert-butyl 7-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propyl)-1,4,7-triazonane-1,4-dicarboxylate

C₃₉H₆₇N₅O₈

Refernces

• 1、 -. "DINUCLEATING LIGAND OR DINUCLEAR METAL COMPLEX". Paragraph 0048; 0054-0055. . Retrieved 2021/03/19.
• 2、 -. "METHOD FOR PREPARING NOTA DERIVATIVE". Page/Page column 0024; 0033; 0041; 0042; 0043; 0048. . Retrieved 2019/09/20.