Ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate - ≥98% , CAS No.1260840-42-3

CAS: 1260840-42-3 Cat. No.: E190377 Molecular Weight: 270.08 EC Number: 839-120-0

GRADE & PURITY ≥98%

Synonyms

AKOS014685056 | SY058157 | SCHEMBL17222984 | FGZXAJUJHNFESH-UHFFFAOYSA-N | MFCD11975672 | 1,2,4-Triazolo[4,3-a]pyridine-3-carboxylic acid, 6-bromo-, ethyl ester | DS-9286 | Ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate | ethyl 6-bromo[1,2,4]t

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS014685056 | SY058157 | SCHEMBL17222984 | FGZXAJUJHNFESH-UHFFFAOYSA-N | MFCD11975672 | 1, 2, 4-Triazolo[4, 3-a]pyridine-3-carboxylic acid, 6-bromo-, ethyl ester | DS-9286 | Ethyl 6-bromo-[1, 2, 4]triazolo[4, 3-a]pyridine-3-carboxylate | ethyl 6-bromo[1, 2, 4]t

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN=C2N1C=C(C=C2)Br
• IUPAC Name: ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• InChIKey: FGZXAJUJHNFESH-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrN3O2/c1-2-15-9(14)8-12-11-7-4-3-6(10)5-13(7)8/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN=C2N1C=C(C=C2)Br
• Molecular Weight: 270.08
• Reaxy-Rn: 27453607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27453607&ln=

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 Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Aryl bromide - Aryl halide - Pyridine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 2.400
• 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