Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate - ≥93%(N) , CAS No.122555-91-3

CAS: 122555-91-3 Cat. No.: T162097 Molecular Weight: 514.71 EC Number: 635-018-3 PubChem CID: 11237632

GRADE & PURITY ≥93%(N)

Synonyms

1,4,7,10-Tetraazacyclododecane-4,7,10-triacetic acid tri-t-butyl-ester | SY053392 | DO3A tert-butyl;DO3A-t-Bu-ester | SCHEMBL583320 | Thiourea, N-(2,6-dimethylphenyl)- | DO3A tert-Butyl ester | DO3A-t-Bu-ester | J-004825 | Tri-tert-butyl 1,4,7,10-tetraaza

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Application

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate with amide ligands bearing positively charged terbium complexes are used for sensitive detection of NADPH-dependent enzyme activities.

Specifications

Synonyms

1, 4, 7, 10-Tetraazacyclododecane-4, 7, 10-triacetic acid tri-t-butyl-ester | SY053392 | DO3A tert-butyl;DO3A-t-Bu-ester | SCHEMBL583320 | Thiourea, N-(2, 6-dimethylphenyl)- | DO3A tert-Butyl ester | DO3A-t-Bu-ester | J-004825 | Tri-tert-butyl 1, 4, 7, 10-tetraaza

Specifications & Purity

≥93%(N)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥93%(N)

Names and Identifiers

• Pubchem Sid: 488197318
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197318
• Canonical Smiles: CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N
• INCHI: 1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
• Isomeric SMILES: CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• WGK Germany: 3
• PubChem CID: 11237632
• Molecular Weight: 514.71
• Reaxy-Rn: 8454558

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Tricarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Tricarboxylic acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Humidity sensitive
• Molecular Weight: 514.700 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 514.373 Da
• Monoisotopic Mass: 514.373 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhen-Wen Zhang, Ao-Jun Qiu, Geng-Jin-Sheng Cheng, Yu Fan, Yu Xiao, Yan-Zhu Liu, Qian-Yong Cao.  (2025)  A novel Eu(III)-based nano-aggregation for ratiometric fluorescence sensing of tetracycline.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114507]