4F 4PP oxalate - ≥98% , CAS No.144734-36-1

CAS: 144734-36-1 Cat. No.: F287144 Molecular Weight: 429.48

GRADE & PURITY ≥98%

Synonyms

4-(4-Fluorobenzoyl)-1-(4-phenylbutyl)piperidine oxalate | (4-fluorophenyl)(1-(4-phenylbutyl)piperidin-4-yl)methanone oxalate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-(4-Fluorobenzoyl)-1-(4-phenylbutyl)piperidine oxalate | (4-fluorophenyl)(1-(4-phenylbutyl)piperidin-4-yl)methanone oxalate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

A selective 5-HT2Aantagonist with almost as high affinity (Ki= 5.3 nM) as ketanserin but with a much lower affinity for 5-HT2Csites (Ki= 620 nM).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769800
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769800
• Canonical Smiles: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCC3=CC=CC=C3.C(=O)(C(=O)O)O
• IUPAC Name: (4-fluorophenyl)-[1-(4-phenylbutyl)piperidin-4-yl]methanone;oxalic acid
• InChIKey: VUJYJCRJPFMHEM-UHFFFAOYSA-N
• INCHI: 1S/C22H26FNO.C2H2O4/c23-21-11-9-19(10-12-21)22(25)20-13-16-24(17-14-20)15-5-4-8-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-3,6-7,9-12,20H,4-5,8,13-17H2;(H,3,4)(H,5,6)
• Isomeric SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCC3=CC=CC=C3.C(=O)(C(=O)O)O
• Molecular Weight: 429.48
• Reaxy-Rn: 5899424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5899424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylbutylamines Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aralkylamines Piperidines Gamma-amino ketones Dicarboxylic acids and derivatives Aryl fluorides Trialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alkyl-phenylketone - Phenylbutylamine - Benzoyl - Aryl alkyl ketone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Gamma-aminoketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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)

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 20
• Sensitivity: Moisture sensitive
• Molecular Weight: 429.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 429.195 Da
• Monoisotopic Mass: 429.195 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 462.000
• 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: 2

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