[1,4']Bipiperidinyl-2-one hydrochloride , CAS No.841200-67-7

CAS: 841200-67-7 Cat. No.: B1013166 Molecular Weight: 218.720 EC Number: 815-653-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C(=O)C1)C2CCNCC2.Cl
• IUPAC Name: 1-piperidin-4-ylpiperidin-2-one;hydrochloride
• InChIKey: OSKAYEWLVJCVHE-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O.ClH/c13-10-3-1-2-8-12(10)9-4-6-11-7-5-9;/h9,11H,1-8H2;1H
• Molecular Weight: 218.720

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 Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-lactam - Piperidinone - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrochloride - Aliphatic 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: 218.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.119 Da
• Monoisotopic Mass: 218.119 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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: 2

XLogP3