Ethyl 4-(4-hydroxypiperidin-1-yl)benzoate - ≥95% , CAS No.25437-94-9

CAS: 25437-94-9 Cat. No.: E1293463 Peso molecular: 249.31 PubChem CID: 12717445

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)N2CCC(CC2)O
• IUPAC Name: ethyl 4-(4-hydroxypiperidin-1-yl)benzoate
• InChIKey: UQULYDYHMOUQQK-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO3/c1-2-18-14(17)11-3-5-12(6-4-11)15-9-7-13(16)8-10-15/h3-6,13,16H,2,7-10H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCC(CC2)O
• PubChem CID: 12717445
• Peso molecular: 249.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzoic acid esters Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Secondary alcohols Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Alcohol - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 249.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 249.136 Da
• Monoisotopic Mass: 249.136 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 266.000
• 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