3-Bromoisoxazolo[5，4-b]pyridine - ≥95% , CAS No.864872-31-1

CAS: 864872-31-1 Cat. No.: B700179 Molecular Weight: 199 PubChem CID: 2755883

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: C1=CC2=C(N=C1)ON=C2Br
• IUPAC Name: 3-bromo-[1,2]oxazolo[5,4-b]pyridine
• InChIKey: BMMIPTCIKNLMOV-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrN2O/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H
• Isomeric SMILES: C1=CC2=C(N=C1)ON=C2Br
• PubChem CID: 2755883
• Molecular Weight: 199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolopyridines
• Alternative Parents: Pyridines and derivatives Aryl bromides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-oxazolopyridine - Aryl bromide - Aryl halide - Pyridine - Azole - Isoxazole - Heteroaromatic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolopyridines. These are aromatic compounds containing an isoxazole ring fused to a pyridine ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. 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: 199.000 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.943 Da
• Monoisotopic Mass: 197.943 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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