2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) - ≥98% , CAS No.173308-19-5

CAS: 173308-19-5 Cat. No.: A646441 Molecular Weight: 614.82 PubChem CID: 22660448

GRADE & PURITY ≥98%

Synonyms

Tri-tert-butyl 2,2',2''-(10-(2-((2-aminoethyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate | 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[(2-aminoethyl)amino]-2-oxoethyl]-,1,4,7-tris(1,1-dimethylethyl) ester

Storage

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

Shipped In

Ice chest + Ice pads

Overview

2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) is a metal chelator precursor containing a DOTA macrocyclic structure. DOTA can form highly stable complexes with metal ions (such as 68Ga, 177Lu) through four nitrogen atoms and four carboxylic acid groups to mediate targeted delivery of radionuclides. The tert-butyl ester group (tBu ester) of 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) also protects the carboxylic acid group during synthesis, and forms a free carboxyl group after deprotection reaction for coupling with targeting molecules (such as antibodies, peptides). 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) may be combined with tumor pre-targeting systems through bioorthogonal reactions (such as reverse electron demand Diels-Alder reaction) to study radioactive imaging or therapy of tumor tissues, and is mainly used in tumor pre-targeting research in the field of nuclear medicine.

Specifications

Synonyms

Tri-tert-butyl 2, 2', 2''-(10-(2-((2-aminoethyl)amino)-2-oxoethyl)-1, 4, 7, 10-tetraazacyclododecane-1, 4, 7-triyl)triacetate | 1, 4, 7, 10-Tetraazacyclododecane-1, 4, 7-triacetic acid, 10-[2-[(2-aminoethyl)amino]-2-oxoethyl]-, 1, 4, 7-tris(1, 1-dimethylethyl) ester

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) is a macrocycle DOTA derivative for tumor pretargeting.

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

≥98%

Names and Identifiers

• 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)NCCN
• IUPAC Name: tert-butyl 2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• InChIKey: TVUPYCMMXREXSS-UHFFFAOYSA-N
• INCHI: 1S/C30H58N6O7/c1-28(2,3)41-25(38)21-34-14-12-33(20-24(37)32-11-10-31)13-15-35(22-26(39)42-29(4,5)6)17-19-36(18-16-34)23-27(40)43-30(7,8)9/h10-23,31H2,1-9H3,(H,32,37)
• 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)NCCN
• PubChem CID: 22660448
• Molecular Weight: 614.82

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: Alpha amino acid amides Tricarboxylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Alpha-amino acid amide - Tricarboxylic acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - 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: DMSO : 100 mg/mL (162.65 mM; Need ultrasonic)
• Sensitivity: light sensitive
• Molecular Weight: 614.800 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 614.437 Da
• Monoisotopic Mass: 614.437 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 849.000
• 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