5-(2,6-Dichloropyrimidin-4-yl)piperidin-2-one - ≥95% , CAS No.1439818-91-3

CAS: 1439818-91-3 Cat. No.: D1336295 Molecular Weight: 246.09 PubChem CID: 75464895

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NCC1C2=CC(=NC(=N2)Cl)Cl
• IUPAC Name: 5-(2,6-dichloropyrimidin-4-yl)piperidin-2-one
• InChIKey: ZYXHRYSQQIUTLP-UHFFFAOYSA-N
• INCHI: 1S/C9H9Cl2N3O/c10-7-3-6(13-9(11)14-7)5-1-2-8(15)12-4-5/h3,5H,1-2,4H2,(H,12,15)
• Isomeric SMILES: C1CC(=O)NCC1C2=CC(=NC(=N2)Cl)Cl
• PubChem CID: 75464895
• Molecular Weight: 246.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Delta lactams 2-halopyrimidines N-acyl amines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Piperidinone - Halopyrimidine - Delta-lactam - Fatty acyl - Pyrimidine - N-acyl-amine - Fatty amide - Heteroaromatic compound - Lactam - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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: 246.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 245.012 Da
• Monoisotopic Mass: 245.012 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1