1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]-

Base Information

• Chemical Name: 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]-
• CAS No.: 149440-35-7
• Molecular Formula: C21H33 N5 O6
• Molecular Weight: 451.523
• DSSTox Substance ID: DTXSID70451520
• Nikkaji Number: J772.909J
• Wikidata: Q82271586
• Mol file: 149440-35-7.mol

Synonyms:149440-35-7;1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]-;SCHEMBL8655258;DTXSID70451520;10-(4-Aminobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid

Chemical Property of 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]-

Chemical Property:

• XLogP3: -7.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 451.24308379
• Heavy Atom Count: 32
• Complexity: 582

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN(CCN(CCN1CC2=CC=C(C=C2)N)CC(=O)O)CC(=O)O)CC(=O)O

Technology Process of 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]-

There total 7 articles about 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(4-aminophenyl)methyl]- 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: 92.0%

1,4,7-tris(tert-butoxycarbonylmethyl)-10-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane (607706-71-8) → 1,4,7-tris(carboxymethyl)-10-<(4-aminophenyl)methyl>-1,4,7,10-tetraazacyclodecane (149440-35-7)

Guidance literature:

With trifluoroacetic acid; for 9h;

DOI:10.1021/ja800322b

Reference yield: 80.0%

[4,7-Bis-ethoxycarbonylmethyl-10-(4-nitro-benzyl)-1,4,7,10-tetraaza-cyclododec-1-yl]-acetic acid ethyl ester → 1,4,7-tris(carboxymethyl)-10-<(4-aminophenyl)methyl>-1,4,7,10-tetraazacyclodecane (149440-35-7)

Guidance literature:

With sodium hydroxide; hydrogen; palladium on activated charcoal; In water; at 0 ℃; for 16h; under 2280 Torr; pH = 11;

DOI:10.1016/0040-4039(96)01727-3

Reference yield:

1-bromomethyl-4-nitro-benzene (100-11-8) → 1,4,7-tris(carboxymethyl)-10-<(4-aminophenyl)methyl>-1,4,7,10-tetraazacyclodecane (149440-35-7)

Guidance literature:

Multi-step reaction with 3 steps

1: NaHCO₃ / acetonitrile / 24 h / Heating

2: H₂ / Pd/C / methanol / 24 h

3: 0.515 g / trifluoacetic acid / CH₂Cl₂ / 24 h

With hydrogen; sodium hydrogencarbonate; trifluoroacetic acid; palladium on activated charcoal; In methanol; dichloromethane; acetonitrile;

DOI:10.1021/ja035634v

upstream raw materials:

1,4,7-tris(tert-butoxycarbonylmethyl)-10-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane

1-bromomethyl-4-nitro-benzene

1,4,7-tris-tert-butoxycarbonylmethyl-1,4,7,10-tetraazacyclododecane

4-nitrobenzyl DO₃A tert-butyl ester

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