1-(4-Ethynylphenyl)piperidine - ≥98% , CAS No.41876-66-8

CAS: 41876-66-8 Cat. No.: E1071813 Formule: C₁₃H₁₅N Poids moléculaire: 185.27 Numéro CE: 676-154-3 PubChem CID: 12249157

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C#CC1=CC=C(C=C1)N2CCCCC2
• IUPAC Name: 1-(4-ethynylphenyl)piperidine
• InChIKey: HSVTWKBBVMEXGW-UHFFFAOYSA-N
• INCHI: 1S/C13H15N/c1-2-12-6-8-13(9-7-12)14-10-4-3-5-11-14/h1,6-9H,3-5,10-11H2
• Isomères SMILES: C#CC1=CC=C(C=C1)N2CCCCC2
• PubChem CID: 12249157
• Poids moléculaire: 185.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Azacyclic compounds Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 185.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 185.12 Da
• Monoisotopic Mass: 185.12 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• 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