Ethyl 6-bromo-(1,2,4)triazolo(1,5-a)pyridine-2-carboxylate - ≥95% , CAS No.1427376-40-6

CAS: 1427376-40-6 Cat. No.: E1009311 Molecular Weight: 270.08 EC Number: 826-978-6 PubChem CID: 68089394

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN2C=C(C=CC2=N1)Br
• IUPAC Name: ethyl 6-bromo-[1,2,4]triazolo[1,5-a]pyridine-2-carboxylate
• InChIKey: YUZDMLVJWWDRAQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrN3O2/c1-2-15-9(14)8-11-7-4-3-6(10)5-13(7)12-8/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN2C=C(C=CC2=N1)Br
• PubChem CID: 68089394
• Molecular Weight: 270.08

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 Aryl bromides Triazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - 1,2,4-triazole - Azole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - 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

• Molecular Weight: 270.080 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 268.98 Da
• Monoisotopic Mass: 268.98 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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