1-(Pyridin-4-yl)piperidine-3-carboxylic acid - ≥95% , CAS No.80028-29-1

CAS: 80028-29-1 Cat. No.: P1059876 Molecular Weight: 206.245 EC Number: 674-801-4 PubChem CID: 12895987

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(CN(C1)C2=CC=NC=C2)C(=O)O
• IUPAC Name: 1-pyridin-4-ylpiperidine-3-carboxylic acid
• InChIKey: YZJJTBZZHKLLLK-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c14-11(15)9-2-1-7-13(8-9)10-3-5-12-6-4-10/h3-6,9H,1-2,7-8H2,(H,14,15)
• Isomeric SMILES: C1CC(CN(C1)C2=CC=NC=C2)C(=O)O
• PubChem CID: 12895987
• Molecular Weight: 206.245

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: Dialkylarylamines Aminopyridines and derivatives Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Pyridine - Heteroaromatic compound - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Amine - Aromatic 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: 206.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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