3-(2-Hydroxyethyl)-1-methylpiperidin-4-one , CAS No.1177357-31-1

CAS: 1177357-31-1 Cat. No.: H989152 Molecular Weight: 157.21 PubChem CID: 45791044

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCC(=O)C(C1)CCO
• IUPAC Name: 3-(2-hydroxyethyl)-1-methylpiperidin-4-one
• InChIKey: HJYNMCPPXMFGLQ-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2/c1-9-4-2-8(11)7(6-9)3-5-10/h7,10H,2-6H2,1H3
• Isomeric SMILES: CN1CCC(=O)C(C1)CCO
• PubChem CID: 45791044
• Molecular Weight: 157.21

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: Trialkylamines Cyclic ketones Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinone - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Alcohol - 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: 157.210 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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