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

CAS: 819869-77-7 Cat. No.: D649891 Summenformel: C₃₂H₅₅N₅O₁₀ Molekulargewicht: 669.8 PubChem CID: 11216035

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

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

Form:Solid

Specifications

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

669.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (149.30 mM; Need ultrasonic)
• Molekulargewicht: 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