3,3-Difluoro-5-hydroxypiperidin-2-one - ≥98% , CAS No.1256080-98-4

CAS: 1256080-98-4 Cat. No.: D1058959 Molecular Weight: 151.11 EC Number: 823-288-7 PubChem CID: 49793727

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CNC(=O)C1(F)F)O
• IUPAC Name: 3,3-difluoro-5-hydroxypiperidin-2-one
• InChIKey: IGLPGCSKRIFQMC-UHFFFAOYSA-N
• INCHI: 1S/C5H7F2NO2/c6-5(7)1-3(9)2-8-4(5)10/h3,9H,1-2H2,(H,8,10)
• Isomeric SMILES: C1C(CNC(=O)C1(F)F)O
• PubChem CID: 49793727
• Molecular Weight: 151.11

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 Secondary alcohols Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-lactam - Piperidinone - Carboxamide group - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Organic oxide - 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: 151.110 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 151.044 Da
• Monoisotopic Mass: 151.044 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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