Caldopentamine

Base Information

• Chemical Name: Caldopentamine
• CAS No.: 13274-42-5
• Molecular Formula: C12H31 N5
• Molecular Weight: 245.412
• Hs Code.: 2921290000
• European Community (EC) Number: 236-272-4
• DSSTox Substance ID: DTXSID1065392
• Nikkaji Number: J213.800J
• Wikidata: Q27156940
• Metabolomics Workbench ID: 116591
• Mol file: 13274-42-5.mol

Synonyms:1,15-diamino-4,8,12-triazapentadecane;1,17-DATAH;1,17-diamino-4,9,14-triazaheptadecane;caldopentamine

Chemical Property of Caldopentamine

Chemical Property:

• Melting Point: 125-130 °C
• Boiling Point: 387.6°Cat760mmHg
• PKA: 10.54±0.19(Predicted)
• Flash Point: 222.1°C
• PSA: 88.13000
• Density: 0.942g/cm³
• LogP: 1.80630
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 245.25794601
• Heavy Atom Count: 17
• Complexity: 118

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): A poison by ingestion and skin contact. A moderate skin and severe eye irritant.
• Hazard Codes: A poison by ingestion and skin contact. A moderate skin and severe eye irritant.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN)CNCCCNCCCNCCCN

Technology Process of Caldopentamine

There total 7 articles about Caldopentamine 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: 96.0%

tri-tert-butyl 1,9-bis-(3-aminopropyl)-1,5,9-triazanonane-1,5,9-tricarboxylate (475576-29-5) → N-(3-aminopropyl)-N'-<3-<(3-aminopropyl)amino>propyl>propane-1,3-diamine (13274-42-5)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; Inert atmosphere;

DOI:10.1002/chem.200801350

Reference yield:

bis(3-aminopropyl)amine (56-18-8) + acrylonitrile (107-13-1,25014-41-9) → N-(3-aminopropyl)-N'-<3-<(3-aminopropyl)amino>propyl>propane-1,3-diamine (13274-42-5)

Guidance literature:

With sodium hydroxide; ammonia; hydrogen; T-1 Raney Ni; Yield given. Multistep reaction; 1.) ether, overnight, 2.) ethanol, 400 kPa, 100 h;

Reference yield:

→ N-(3-aminopropyl)-N'-<3-<(3-aminopropyl)amino>propyl>propane-1,3-diamine (13274-42-5)

Guidance literature:

Aminobis(propylamin), Acrylonitril, H2;

upstream raw materials:

bis(3-aminopropyl)amine

acrylonitrile

1-(3-aminopropyl)hexahydropyrimidine

1-(4-azaheptanenitrilo)-3-propionitrilohexahydropyrimidine

Refernces

• 1、 Trachsel, Alain,De Saint Laumer, Jean-Yves,Haefliger, Olivier P.,Herrmann, Andreas. "Parameters influencing the release of tertiary alcohols from the surface of "spherical" dendrimers and "linear" stylomers by neighbouring-group-assisted hydrolysis of 2-carbamoylbenzoates". supporting information; experimental part. p. 2846 - 2860. Retrieved 2009/12/04.
• 2、 Osvath, Peter,Curtis, Neil F.,Weatherburn, David C.. "Copper(II) and Nickel(II) Complexes of Pentaaza Macrocyclic Ligands". . p. 347 - 360. Retrieved 2007/10/02.