Methyltetrazine-PEG4-acid - ≥95% , CAS No.1802907-91-0

CAS: 1802907-91-0 Cat. No.: M595678 Molecular Weight: 436.46

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Methyltetrazine-PEG4-Acid is an amine-reactive reagent and is one of the most stable tetrazines commercially available containing a terminal carboxylic acid. The terminal carboxylic acid can be reacted with primary amine groups in the presence of of activators (e.g. EDC, or DCC) to form a stable amide bond. The hydrophilic PEG spacer increases water-solubility and methyl group enhances the stability of Methyltetrazine-PEG4-Acid.

Specifications

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCOCCC(=O)O
• IUPAC Name: 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• InChIKey: LMFGOJBYDNENPR-UHFFFAOYSA-N
• INCHI: 1S/C20H28N4O7/c1-16-21-23-20(24-22-16)17-2-4-18(5-3-17)31-15-14-30-13-12-29-11-10-28-9-8-27-7-6-19(25)26/h2-5H,6-15H2,1H3,(H,25,26)
• Isomeric SMILES: CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCOCCC(=O)O
• Molecular Weight: 436.46
• Reaxy-Rn: 36712379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36712379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Tetrazines Heteroaromatic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Tetrazine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: Solubility in Water, DMSO, DMF, DCM
• Molecular Weight: 436.500 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 436.196 Da
• Monoisotopic Mass: 436.196 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 459.000
• 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