3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine - ≥97% , CAS No.30169-25-6

CAS: 30169-25-6 Cat. No.: B588638 Molecular Weight: 270.29 EC Number: 636-888-7

GRADE & PURITY ≥97%

Synonyms

3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetraazine # | STK694422 | AKOS005151994 | 3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetraazine | D78136 | 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine | 3,6-bis(3,5-dimethylpyrazolyl)-1,2,4,5-tetra

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3, 6-Bis(3, 5-dimethyl-1H-pyrazol-1-yl)-1, 2, 4, 5-tetraazine # | STK694422 | AKOS005151994 | 3, 6-Bis(3, 5-dimethyl-1H-pyrazol-1-yl)-1, 2, 4, 5-tetraazine | D78136 | 3, 6-bis(3, 5-dimethylpyrazol-1-yl)-1, 2, 4, 5-tetrazine | 3, 6-bis(3, 5-dimethylpyrazolyl)-1, 2, 4, 5-tetra

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759338
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759338
• Canonical Smiles: CC1=CC(=NN1C2=NN=C(N=N2)N3C(=CC(=N3)C)C)C
• IUPAC Name: 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine
• InChIKey: FPKOARNUITZHCF-UHFFFAOYSA-N
• INCHI: 1S/C12H14N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3
• Isomeric SMILES: CC1=CC(=NN1C2=NN=C(N=N2)N3C(=CC(=N3)C)C)C
• Molecular Weight: 270.29
• Reaxy-Rn: 1155995
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1155995&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: Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetrazine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen 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

• Molecular Weight: 270.290 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 270.134 Da
• Monoisotopic Mass: 270.134 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 299.000
• 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