3-(2-Oxopiperidin-1-yl)propanoic acid - ≥95% , CAS No.117705-04-1

CAS: 117705-04-1 Cat. No.: O1067935 Peso molecular: 171.19 Número EC: 865-056-8 PubChem CID: 19900425

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C(=O)C1)CCC(=O)O
• IUPAC Name: 3-(2-oxopiperidin-1-yl)propanoic acid
• InChIKey: CZDCTKRGYQLASW-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c10-7-3-1-2-5-9(7)6-4-8(11)12/h1-6H2,(H,11,12)
• Isómeros SMILES: C1CCN(C(=O)C1)CCC(=O)O
• PubChem CID: 19900425
• Peso molecular: 171.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Delta lactams Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-lactam - Piperidinone - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 171.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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