7-Bromo-2-methyloxazolo[4，5-c]pyridine - ≥97% , CAS No.116081-17-5

CAS: 116081-17-5 Cat. No.: B734817 EC Number: 892-656-7 PubChem CID: 70700820

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NC2=CN=CC(=C2O1)Br
• IUPAC Name: 7-bromo-2-methyl-[1,3]oxazolo[4,5-c]pyridine
• InChIKey: LACXEYMKTOJZHX-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O/c1-4-10-6-3-9-2-5(8)7(6)11-4/h2-3H,1H3
• Isomeric SMILES: CC1=NC2=CN=CC(=C2O1)Br
• Alternate CAS: 116081-17-5
• PubChem CID: 70700820

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolopyridines
• Alternative Parents: Pyridines and derivatives Aryl bromides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-oxazolopyridine - Aryl bromide - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Oxazole - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolopyridines. These are polycyclic compounds containing an oxazole ring fused to a pyridine ring.
• 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: 213.030 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 211.959 Da
• Monoisotopic Mass: 211.959 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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