3-[2-Oxo-2-(piperidin-1-yl)ethoxy]benzoic acid - ≥95% , CAS No.872196-57-1

CAS: 872196-57-1 Cat. No.: O1056571 Peso molecular: 263.3 PubChem CID: 4769566

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(CC1)C(=O)COC2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
• InChIKey: LUDSGMHLAWWTNX-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c16-13(15-7-2-1-3-8-15)10-19-12-6-4-5-11(9-12)14(17)18/h4-6,9H,1-3,7-8,10H2,(H,17,18)
• Isómeros SMILES: C1CCN(CC1)C(=O)COC2=CC=CC(=C2)C(=O)O
• PubChem CID: 4769566
• Peso molecular: 263.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Tertiary carboxylic acid amides Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - N-acyl-piperidine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 263.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• 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