3-Phenylquinuclidine , CAS No.P668328

CAS: P668328 Cat. No.: P668328 Molecular Weight: 187.28

Synonyms

3-Phenylquinuclidine | 3-phenyl-1-azabicyclo[2.2.2]octane | 3-phenylqui-nuclidine | 1-Azabicyclo[2.2.2]octane, 3-phenyl- | 3-Phenylquinuclidine # | NoName_4166 | Oprea1_848517 | MLS001047460 | DTXSID90903490 | RAOXQTRNOCTXKZ-UHFFFAOYSA-N | HMS1632J11 | HM

Storage

Room temperature

Specifications

Synonyms

3-Phenylquinuclidine | 3-phenyl-1-azabicyclo[2.2.2]octane | 3-phenylqui-nuclidine | 1-Azabicyclo[2.2.2]octane, 3-phenyl- | 3-Phenylquinuclidine # | NoName_4166 | Oprea1_848517 | MLS001047460 | DTXSID90903490 | RAOXQTRNOCTXKZ-UHFFFAOYSA-N | HMS1632J11 | HM

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C(C2)C3=CC=CC=C3
• IUPAC Name: 3-phenyl-1-azabicyclo[2.2.2]octane
• InChIKey: RAOXQTRNOCTXKZ-UHFFFAOYSA-N
• INCHI: 1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2
• Isomeric SMILES: C1CN2CCC1C(C2)C3=CC=CC=C3
• Molecular Weight: 187.28
• Reaxy-Rn: 137770
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=137770&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Quinuclidines Aralkylamines Benzene and substituted derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Quinuclidine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic 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

Associated Targets(Human)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (2 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 187.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 187.136 Da
• Monoisotopic Mass: 187.136 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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