3,6-Di(4-pyridyl)-1,2,4,5-tetrazine - ≥95% , CAS No.57654-36-1

CAS: 57654-36-1 Cat. No.: D155261 Molecular Weight: 236.24 Beilstein Registry Number: 26(5)19,377 EC Number: 680-180-0

GRADE & PURITY ≥95%

Synonyms

3,6-dipyridin-4-yl-1,2,4,5-tetrazine | bis(pyridin-4-yl)-1,2,4,5-tetrazine | A869624 | AKOS027327448 | AS-63622 | MQSMIIJCRWDMDL-UHFFFAOYSA-N | D3211 | 2,5-Di-(4-pyridyl)-s-tetrazine | DTXSID40407211 | 3,6-Bis(4-Pyridyl)-S-Tetrazine | 3,6-di(pyridin-4-yl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 6-dipyridin-4-yl-1, 2, 4, 5-tetrazine | bis(pyridin-4-yl)-1, 2, 4, 5-tetrazine | A869624 | AKOS027327448 | AS-63622 | MQSMIIJCRWDMDL-UHFFFAOYSA-N | D3211 | 2, 5-Di-(4-pyridyl)-s-tetrazine | DTXSID40407211 | 3, 6-Bis(4-Pyridyl)-S-Tetrazine | 3, 6-di(pyridin-4-yl)

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488195038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195038
• Canonical Smiles: C1=CN=CC=C1C2=NN=C(N=N2)C3=CC=NC=C3
• IUPAC Name: 3,6-dipyridin-4-yl-1,2,4,5-tetrazine
• InChIKey: MQSMIIJCRWDMDL-UHFFFAOYSA-N
• INCHI: 1S/C12H8N6/c1-5-13-6-2-9(1)11-15-17-12(18-16-11)10-3-7-14-8-4-10/h1-8H
• Isomeric SMILES: C1=CN=CC=C1C2=NN=C(N=N2)C3=CC=NC=C3
• Molecular Weight: 236.24
• Beilstein: 26(5)19,377
• Reaxy-Rn: 208748
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=208748&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: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetrazine - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

• Melt Point(°C): 257 °C
• Molecular Weight: 236.230 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 236.081 Da
• Monoisotopic Mass: 236.081 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 215.000
• 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