O-(7-Azabenzotriazole-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate - ≥98% , CAS No.873798-09-5

CAS: 873798-09-5 Cat. No.: A113345 Molecular Weight: 322.09 EC Number: 805-247-5 PubChem CID: 11099301

GRADE & PURITY ≥98%

Synonyms

TATU | 2-chloro-5-(trifluoromethyl)-benzoic acid | EN300-265860 | 2-(3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate | 3,5-Dimethoxy-4-(acetyl)oxybenzaldehyde | 1-[bis(dimethylamino)methylene]-1h-1,2,3-triazolo[4,5-b]py

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

TATU | 2-chloro-5-(trifluoromethyl)-benzoic acid | EN300-265860 | 2-(3H-[1, 2, 3]Triazolo[4, 5-b]pyridin-3-yl)-1, 1, 3, 3-tetramethyluronium tetrafluoroborate | 3, 5-Dimethoxy-4-(acetyl)oxybenzaldehyde | 1-[bis(dimethylamino)methylene]-1h-1, 2, 3-triazolo[4, 5-b]py

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197166
• Canonical Smiles: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=N2)N=N1
• IUPAC Name: [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;tetrafluoroborate
• InChIKey: AUPDFAPCZZXFMX-UHFFFAOYSA-N
• INCHI: 1S/C10H15N6O.BF4/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=N2)N=N1
• PubChem CID: 11099301
• UN Number: 1759
• Packing Group: III
• Molecular Weight: 322.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: Pyridines and derivatives Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Pyridine - Azole - Heteroaromatic compound - 1,2,3-triazole - Carboximidic acid derivative - Azacycle - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

• Sensitivity: Heat sensitive
• Melt Point(°C): 184 °C
• Molecular Weight: 322.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 322.134 Da
• Monoisotopic Mass: 322.134 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 307.000
• 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: 2

XLogP3