Methyltetrazine-acid - ≥95% , CAS No.1380500-88-8

CAS: 1380500-88-8 Cat. No.: M595681 Molecular Weight: 230.22 EC Number: 972-517-8

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Methyltetrazine-Acid is a non-activated amine-reactive building block. In the presence of activators (e.g. EDC, or HATU), it can be used to deriviate amine-containing molecule via a stable amide bond. The low mass weight will add minimal spacer to modified molecules.

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)CC(=O)O
• IUPAC Name: 2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetic acid
• InChIKey: TZNOWMYISKGWCY-UHFFFAOYSA-N
• INCHI: 1S/C11H10N4O2/c1-7-12-14-11(15-13-7)9-4-2-8(3-5-9)6-10(16)17/h2-5H,6H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=NN=C(N=N1)C2=CC=C(C=C2)CC(=O)O
• Molecular Weight: 230.22
• Reaxy-Rn: 22643247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22643247&ln=

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 Organopnictogen 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 - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen 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: 230.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 230.08 Da
• Monoisotopic Mass: 230.08 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 258.000
• 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