1-(4-Benzylpiperidin-1-yl)-2-chloroethan-1-one - ≥95% , CAS No.158890-32-5

CAS: 158890-32-5 Cat. No.: B1065493 Molecular Weight: 251.76 EC Number: 984-765-4 PubChem CID: 1129608

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CC2=CC=CC=C2)C(=O)CCl
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-chloroethanone
• InChIKey: NESGURPSHDOKFU-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClNO/c15-11-14(17)16-8-6-13(7-9-16)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
• Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)CCl
• PubChem CID: 1129608
• Molecular Weight: 251.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: N-acylpiperidines Benzene and substituted derivatives Tertiary carboxylic acid amides Chloroacetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - N-acyl-piperidine - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position 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

Chemical and Physical Properties

• Molecular Weight: 251.750 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 251.108 Da
• Monoisotopic Mass: 251.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 243.000
• 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