3-Methoxypiperidin-2-one - ≥97% , CAS No.25219-59-4

CAS: 25219-59-4 Cat. No.: M730951 Molecular Weight: 129.16 EC Number: 631-030-8 PubChem CID: 22996994

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1CCCNC1=O
• IUPAC Name: 3-methoxypiperidin-2-one
• InChIKey: KCQXYISBJUBSAD-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO2/c1-9-5-3-2-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)
• Isomeric SMILES: COC1CCCNC1=O
• PubChem CID: 22996994
• Molecular Weight: 129.16

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 Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-lactam - Piperidinone - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 129.160 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 129.079 Da
• Monoisotopic Mass: 129.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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