Tetrazine-Acid - ≥95% , CAS No.1380500-92-4

CAS: 1380500-92-4 Cat. No.: T595687 Molecular Weight: 216.2 EC Number: 973-316-8 PubChem CID: 71247950

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tetrazine-Acid was found the fastest kinetics for bioorthogonal reaction with trans-cyclooctene (TCO) as the dienophile. The chemical stability of tetrazines is lower compared to methyltetrazines, but it is in acceptable range and thus can be applied for many applications.

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: C1=CC(=CC=C1CC(=O)O)C2=NN=CN=N2
• IUPAC Name: 2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetic acid
• InChIKey: SLJKKTFIAUAYGR-UHFFFAOYSA-N
• INCHI: 1S/C10H8N4O2/c15-9(16)5-7-1-3-8(4-2-7)10-13-11-6-12-14-10/h1-4,6H,5H2,(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)O)C2=NN=CN=N2
• PubChem CID: 71247950
• Molecular Weight: 216.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrazines
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Tetrazine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrazines. These are organic compounds containing a tetrazine ring, which is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms.
• 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

• Molecular Weight: 216.200 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 216.065 Da
• Monoisotopic Mass: 216.065 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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