N-Acryloylisonipecotic Acid - ≥98%, stabilized with TBC , CAS No.109486-01-3

CAS: 109486-01-3 Cat. No.: N1020868 Molecular Weight: 183.2 EC Number: 880-909-4 PubChem CID: 18702717

GRADE & PURITY ≥98%, stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥98%, stabilized with TBC

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CC(=O)N1CCC(CC1)C(=O)O
• IUPAC Name: 1-prop-2-enoylpiperidine-4-carboxylic acid
• InChIKey: XBUIBIHOIQNJQG-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h2,7H,1,3-6H2,(H,12,13)
• Isomeric SMILES: C=CC(=O)N1CCC(CC1)C(=O)O
• PubChem CID: 18702717
• Molecular Weight: 183.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: N-acylpiperidines Tertiary carboxylic acid amides Acrylic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxylic acid - Acrylic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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: 183.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 183.09 Da
• Monoisotopic Mass: 183.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• 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