1-(Pyridine-2-carbonyl)piperidine-4-carboxylic acid - ≥95% , CAS No.67691-62-7

CAS: 67691-62-7 Cat. No.: P1062176 Peso molecular: 234.26 Número EC: 874-036-8 PubChem CID: 16769423

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: C1CN(CCC1C(=O)O)C(=O)C2=CC=CC=N2
• IUPAC Name: 1-(pyridine-2-carbonyl)piperidine-4-carboxylic acid
• InChIKey: YXSXPCQHCMZSDE-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c15-11(10-3-1-2-6-13-10)14-7-4-9(5-8-14)12(16)17/h1-3,6,9H,4-5,7-8H2,(H,16,17)
• Isómeros SMILES: C1CN(CCC1C(=O)O)C(=O)C2=CC=CC=N2
• PubChem CID: 16769423
• Peso molecular: 234.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids N-acylpiperidines 2-heteroaryl carboxamides Tertiary carboxylic acid amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxylic acid - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Piperidine - Heteroaromatic compound - 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 - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 234.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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