(3-Hydroxy-1-piperidinyl)phenylmethanone - ≥95% , CAS No.67452-86-2

CAS: 67452-86-2 Cat. No.: H1008128 Formule: C₁₂H₁₅NO₂ Poids moléculaire: 205.250 Numéro CE: 845-652-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1CC(CN(C1)C(=O)C2=CC=CC=C2)O
• IUPAC Name: (3-hydroxypiperidin-1-yl)-phenylmethanone
• InChIKey: OAWOPHHIXXHCOX-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c14-11-7-4-8-13(9-11)12(15)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2
• Poids moléculaire: 205.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Tertiary carboxylic acid amides Secondary alcohols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 205.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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