N-[(6-chloropyridin-3-yl)methyl]-N-methylacetamide , CAS No.864628-19-3

CAS: 864628-19-3 Cat. No.: N980335 EC Number: 847-442-8 PubChem CID: 59843549

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC(=O)N(C)CC1=CN=C(C=C1)Cl
• IUPAC Name: N-[(6-chloropyridin-3-yl)methyl]-N-methylacetamide
• InChIKey: FFKDBDOYQUWIEU-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O/c1-7(13)12(2)6-8-3-4-9(10)11-5-8/h3-5H,6H2,1-2H3
• Isomeric SMILES: CC(=O)N(C)CC1=CN=C(C=C1)Cl
• Alternate CAS: 864628-19-3
• PubChem CID: 59843549

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Tertiary amines Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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: 198.650 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.056 Da
• Monoisotopic Mass: 198.056 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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