1,5,9-Triazacyclododecane trihydrobromide

Base Information

• Chemical Name: 1,5,9-Triazacyclododecane trihydrobromide
• CAS No.: 35980-62-2
• Molecular Formula: C9H24Br3N3
• Molecular Weight: 414.022
• Hs Code.: 2933990090
• European Community (EC) Number: 636-840-5
• DSSTox Substance ID: DTXSID80601357
• Mol file: 35980-62-2.mol

Synonyms:35980-62-2;1,5,9-Triazacyclododecane trihydrobromide;1,5,9-triazacyclododecane;trihydrobromide;DTXSID80601357;AKOS016034995;1,5,9-Triazacyclotridecane,hydrobromide(1:3);1,5,9-Triazacyclododecane--hydrogen bromide (1/3)

Chemical Property of 1,5,9-Triazacyclododecane trihydrobromide

Chemical Property:

• Vapor Pressure: 9.78E-07mmHg at 25°C
• Melting Point: 284-285 °C (dec.)(lit.)
• Boiling Point: 395.1 °C at 760 mmHg
• Flash Point: 192.7 °C
• PSA: 36.09000
• LogP: 4.18990
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 412.94999
• Heavy Atom Count: 15
• Complexity: 70.8

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCCNCCCNC1.Br.Br.Br

Technology Process of 1,5,9-Triazacyclododecane trihydrobromide

There total 5 articles about 1,5,9-Triazacyclododecane trihydrobromide 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:

3,3'-imino-di-propionic acid diethyl ester (3518-88-5) → 1,5,9-triazacyclododecane trihydrobromide (35980-62-2)

Guidance literature:

Multi-step reaction with 5 steps

1: 1.) HO^-, 2.) H₃O⁺

2: BH₃*S(CH₃)2

3: pyridine / acetonitrile

4: KH / dimethylformamide

5: HBr

With pyridine; dimethylsulfide borane complex; oxonium; hydrogen bromide; hydroxide; potassium hydride; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/ja00540a045

Reference yield:

3,3'-iminodipropanoic acid tosylamide (5446-58-2) → 1,5,9-triazacyclododecane trihydrobromide (35980-62-2)

Guidance literature:

Multi-step reaction with 4 steps

1: BH₃*S(CH₃)2

2: pyridine / acetonitrile

3: KH / dimethylformamide

4: HBr

With pyridine; dimethylsulfide borane complex; hydrogen bromide; potassium hydride; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/ja00540a045

Reference yield:

3-propyl tosylate (75321-10-7) → 1,5,9-triazacyclododecane trihydrobromide (35980-62-2)

Guidance literature:

Multi-step reaction with 2 steps

1: KH / dimethylformamide

2: HBr

With hydrogen bromide; potassium hydride; In N,N-dimethyl-formamide;

DOI:10.1021/ja00540a045

upstream raw materials:

1,5,9-tritosyl-1,5,9-triazacyclododecane

3,3'-imino-di-propionic acid diethyl ester

3,3'-iminodipropanoic acid tosylamide

3-propyl tosylate

Downstream raw materials:

1,5,9-triazacyclododecane

bromo(1,5,9-triazacyclododecane)zinc(II) bromide

tetrabromo(1,5,9,13,17,21-hexaazacyclotetracosane)dicopper(II)

1,5,9-triazatricyclo[7.3.1.05,13 ]tridecane