2-chloro-N-isoxazolo[5,4-b]pyridin-3-ylacetamide - ≥97% , CAS No.753004-48-7

CAS: 753004-48-7 Cat. No.: C1290669 Molecular Weight: 211.6

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(N=C1)ON=C2NC(=O)CCl
• IUPAC Name: 2-chloro-N-([1,2]oxazolo[5,4-b]pyridin-3-yl)acetamide
• InChIKey: QIAQSOOPCGMYEF-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3O2/c9-4-6(13)11-7-5-2-1-3-10-8(5)14-12-7/h1-3H,4H2,(H,11,12,13)
• Molecular Weight: 211.6

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: N-arylamides Pyridines and derivatives Imidolactams Isoxazoles Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-oxazolopyridine - N-arylamide - Pyridine - Imidolactam - Azole - Chloroacetamide - Isoxazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Alkyl halide - 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: 211.600 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.015 Da
• Monoisotopic Mass: 211.015 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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