DOTA-tris(tBu)ester NHS ester - ≥98% , CAS No.819869-77-7

CAS: 819869-77-7 Cat. No.: D649891 Fórmula: C₃₂H₅₅N₅O₁₀ Peso molecular: 669.8 PubChem CID: 11216035

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

DOTA-tris(tBu)ester NHS ester is a derivative of DOTA for the labeling of peptides and antibodies.

Form:Solid

Specifications

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

DOTA-tris(tBu)ester NHS ester is a derivative of DOTA for the labeling of peptides and antibodies.

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)ON2C(=O)CCC2=O)CC(=O)OC(C)(C)C

IUPAC Name

tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

InChIKey

XIICJKXKEDCZEE-UHFFFAOYSA-N

INCHI

1S/C32H55N5O10/c1-30(2,3)44-26(40)20-33-12-14-34(21-27(41)45-31(4,5)6)16-18-36(23-29(43)47-37-24(38)10-11-25(37)39)19-17-35(15-13-33)22-28(42)46-32(7,8)9/h10-23H2,1-9H3

SMILES isoméricas

CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)ON2C(=O)CCC2=O)CC(=O)OC(C)(C)C

PubChem CID

11216035

Peso molecular

669.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 Pyrrolidine-2-ones Dicarboximides Trialkylamines Lactams Carboxylic acid esters 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 or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: DMSO : 100 mg/mL (149.30 mM; Need ultrasonic)
• Peso molecular: 669.800 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 16
• Exact Mass: 669.395 Da
• Monoisotopic Mass: 669.395 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1060.000
• 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