2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Base Information

Chemical Name:2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane
CAS No.:138403-43-7
Molecular Formula:C19H35N7O2
Molecular Weight:393.533
Hs Code.:
DSSTox Substance ID:DTXSID10579171
Nikkaji Number:J1.381.956D
Mol file:138403-43-7.mol

Synonyms:138403-43-7;2-(4-nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane;SCHEMBL5864571;DTXSID10579171;HZBUWPCWKRUWSE-UHFFFAOYSA-N;2-[(4-Nitrophenyl)methyl]-1,4,7,10,13,16-hexaazacyclooctadecane

Suppliers and Price of 2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of 2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Chemical Property:

XLogP3:-0.7
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:2
Exact Mass:393.28522338
Heavy Atom Count:28
Complexity:400

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1CNCCNCCNC(CNCCNCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

There total 3 articles about 2-(4-Nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane 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: 55.0%

: 138403-41-5
3-(4-nitrobenzyl)-2,6-dioxo-1,4,7,10,13,16-hexaazacyclooctadecane

: 138403-43-7
2-(4-nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Guidance literature:: With boron trifluoride; In tetrahydrofuran;
DOI:10.1016/S0040-4039(00)01208-9

Reference yield:

: 1991-83-9,2922-40-9,56613-61-7,949-99-5
4-nitrophenylalanine

: 138403-43-7
2-(4-nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Guidance literature:: Multi-step reaction with 4 steps

1: HCl gas

2: triethylamine / tetrahydrofuran

3: 50 percent / sodium / methanol / 72 h / Heating

4: 55 percent / BF₃ / tetrahydrofuran

With hydrogenchloride; boron trifluoride; sodium; triethylamine; In tetrahydrofuran; methanol; 1: Esterification / 2: Alkylation / 3: Cyclization / 4: Reduction;
DOI:10.1016/S0040-4039(00)01208-9

Reference yield:

: 17193-40-7,67877-95-6,105359-55-5,108450-75-5
(+)-Methyl 2-amino-3-(4-nitrophenyl)propionate hydrochloride

: 138403-43-7
2-(4-nitrobenzyl)-1,4,7,10,13,16-hexaazacyclooctadecane

Guidance literature:: Multi-step reaction with 3 steps

1: triethylamine / tetrahydrofuran

2: 50 percent / sodium / methanol / 72 h / Heating

3: 55 percent / BF₃ / tetrahydrofuran

With boron trifluoride; sodium; triethylamine; In tetrahydrofuran; methanol; 1: Alkylation / 2: Cyclization / 3: Reduction;
DOI:10.1016/S0040-4039(00)01208-9