1-(2-(2-Oxoimidazolidin-1-yl)ethyl)piperidin-4-one - ≥95% , CAS No.1019451-58-1

CAS: 1019451-58-1 Cat. No.: O930330 Molecular Weight: 211.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=O)CCN2CCNC2=O
• IUPAC Name: 1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidin-4-one
• InChIKey: ROHMZYPROKMJKF-UHFFFAOYSA-N
• INCHI: 1S/C10H17N3O2/c14-9-1-4-12(5-2-9)7-8-13-6-3-11-10(13)15/h1-8H2,(H,11,15)
• Molecular Weight: 211.260

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: Imidazolidinones Ureas Trialkylamines Cyclic ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinone - Imidazolidinone - Imidazolidine - Ketone - Tertiary amine - Tertiary aliphatic amine - Urea - Cyclic ketone - Azacycle - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 211.260 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.132 Da
• Monoisotopic Mass: 211.132 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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