ácido 1-(5-nitro-2-piridinil)piperidin-4-carboxílico , CAS No.868077-44-5

CAS: 868077-44-5 Cat. No.: P700582 Peso molecular: 251.24 PubChem CID: 2763708

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)O)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-(5-nitropyridin-2-yl)piperidine-4-carboxylic acid
• InChIKey: RKRUADFRDLUFHR-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O4/c15-11(16)8-3-5-13(6-4-8)10-2-1-9(7-12-10)14(17)18/h1-2,7-8H,3-6H2,(H,15,16)
• Isómeros SMILES: C1CN(CCC1C(=O)O)C2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 2763708
• Peso molecular: 251.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 251.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 251.091 Da
• Monoisotopic Mass: 251.091 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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