7-[(4-Nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

Base Information

• Chemical Name: 7-[(4-Nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• CAS No.: 147189-01-3
• Molecular Formula: C19H31 N3 O6
• Molecular Weight: 397.46594
• DSSTox Substance ID: DTXSID50405086
• Wikidata: Q82209468
• Mol file: 147189-01-3.mol

Synonyms:147189-01-3;7-[(4-nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;DTXSID50405086

Chemical Property of 7-[(4-Nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

Chemical Property:

• PSA: 98.01000
• LogP: 1.85630
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 397.22128572
• Heavy Atom Count: 28
• Complexity: 384

Purity/Quality:

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCOCCN(CCOCCOCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 7-[(4-Nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

There total 2 articles about 7-[(4-Nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane 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: 47.0%

4-nitrobenzyl chloride (100-14-1) + 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (23978-55-4) → N,N'-bis(4-nitrobenzyl)-4,13-diaza-18-crown-6 (105400-16-6) + N-(4-nitrobenzyl)-4,13-diaza-18-crown-6 (147189-01-3)

Guidance literature:

With triethylamine; In benzene; Heating;

DOI:10.1016/S0040-4039(00)60066-7

Reference yield: 44.0%

4-nitrobenzyl chloride (100-14-1) + 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (23978-55-4) → N-(4-nitrobenzyl)-4,13-diaza-18-crown-6 (147189-01-3)

Guidance literature:

With propyl cyanide; sodium carbonate; potassium iodide; for 4.5h; Heating;

DOI:10.1021/ja962694a

Reference yield: 59.0%

9-(chloromethyl)phenanthrene (951-05-3) + N-(4-nitrobenzyl)-4,13-diaza-18-crown-6 (147189-01-3) → 7-(4-Nitro-benzyl)-16-phenanthren-9-ylmethyl-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane

Guidance literature:

With triethylamine; In benzene; Heating;

DOI:10.1016/S0040-4039(00)60066-7

upstream raw materials:

4-nitrobenzyl chloride

1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

Downstream raw materials:

4,13-bis[12-[13-(4-nitrobenzyl)-4,13-diaza-18-crown-6-4-yl]dodecyl]-4,13-diaza-18-crown-6

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