Bicifadine hydrochloride - ≥95% , CAS No.66504-75-4

CAS: 66504-75-4 Cat. No.: B288327 Molecular Weight: 209.72 EC Number: 680-389-7

GRADE & PURITY ≥95%

Synonyms

1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride | DTXSID20985128 | C12H15N.HCl | FT-0663105 | (-)-Bicifadine Hydrochloride | FT-0663106 | FT-0663108 | AKOS024458114 | BICIFADINE HYDROCHLORIDE | SCHEMBL121607 | 1-(p-tolyl)-3-azabicyclo[3.1.0]hex

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Bicifadine hydrochloride is an antagonist of the norepinephrine transporter, capable of influencing the reuptake mechanism of norepinephrine by regulating the function of the relevant transporter. In experiments, this compound has demonstrated an altering effect on nervous system signaling, prompting further investigation into its potential impact on pain perception. Due to its specific biological activity, Bicifadine hydrochloride is being applied in pain management and research on neurological diseases.

Specifications

Synonyms

1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride | DTXSID20985128 | C12H15N.HCl | FT-0663105 | (-)-Bicifadine Hydrochloride | FT-0663106 | FT-0663108 | AKOS024458114 | BICIFADINE HYDROCHLORIDE | SCHEMBL121607 | 1-(p-tolyl)-3-azabicyclo[3.1.0]hex

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent antagonist of the noradrenalin transporter (IC50= 55 nM); also displays antagonist activity at the 5-HT and dopamine transporters (IC50values are 117 nM and 910 nM respectively). Orally active. Exhibits antinociceptive and antiallodynic activity in

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C23CC2CNC3.Cl
• IUPAC Name: 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
• InChIKey: OTZOPAFTLUOBOM-UHFFFAOYSA-N
• INCHI: 1S/C12H15N.ClH/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12;/h2-5,11,13H,6-8H2,1H3;1H
• Isomeric SMILES: CC1=CC=C(C=C1)C23CC2CNC3.Cl
• Alternate CAS: 71195-57-8
• Molecular Weight: 209.72
• Reaxy-Rn: 5309386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5309386&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: Phenylpyrrolidines Toluenes Aralkylamines Pyrroles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - 3-phenylpyrrolidine - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Pyrrole - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - 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(non-human)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: <20.97mg/ml in Water; <20.97mg/ml in DMSO
• Sensitivity: Moisture sensitive
• Molecular Weight: 209.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 209.097 Da
• Monoisotopic Mass: 209.097 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3