Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate - ≥97% , CAS No.137076-54-1

CAS: 137076-54-1 Cat. No.: T162093 Molecular Weight: 572.74 EC Number: 635-059-7 PubChem CID: 11606627

GRADE & PURITY ≥97%

Synonyms

2-(4,7,10-TRIS(2-TERT-BUTOXY-2-OXOETHYL)-1,4,7,10-TETRAAZACYCLODODECAN-1-YL)ACETIC ACID | Tri-tert-Bu-DOTA | FT-0728089 | 2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)aceticacid | DOTA(OtBu) hydrobromide salt | 2-(4,7,10-T

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-(4, 7, 10-TRIS(2-TERT-BUTOXY-2-OXOETHYL)-1, 4, 7, 10-TETRAAZACYCLODODECAN-1-YL)ACETIC ACID | Tri-tert-Bu-DOTA | FT-0728089 | 2-(4, 7, 10-Tris(2-(tert-butoxy)-2-oxoethyl)-1, 4, 7, 10-tetraazacyclododecan-1-yl)aceticacid | DOTA(OtBu) hydrobromide salt | 2-(4, 7, 10-T

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766583
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766583
• Canonical Smiles: CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
• IUPAC Name: 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• InChIKey: RVUXZXMKYMSWOM-UHFFFAOYSA-N
• INCHI: 1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
• Isomeric SMILES: CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
• WGK Germany: 3
• PubChem CID: 11606627
• Molecular Weight: 572.74
• Reaxy-Rn: 8371940

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acid esters Alpha amino acids Trialkylamines Carboxylic acid esters Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amino acid - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid - Organoheterocyclic compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

• Sensitivity: Moisture & heat sensitive
• Molecular Weight: 572.700 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 572.379 Da
• Monoisotopic Mass: 572.379 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 799.000
• 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. Youli Zhang, Lulu Wang, Yanmin Zheng, Lei Zhu, Dongsheng Li, Xinwei Zheng.  (2026)  Concentration-Responsive Gd–DOTA Nanomicelles via Chain-Length Engineering for Transporter-Independent Hepatobiliary Magnetic Resonance Imaging.  LANGMUIR,      [PMID:] [10.1021/acs.langmuir.6c00777]