Fluoroclebopride - ≥98% , CAS No.154540-49-5

CAS: 154540-49-5 Cat. No.: F412182 Molecular Weight: 391.87

GRADE & PURITY ≥98%

Synonyms

4-amino-5-chloro-N-(1-(4-fluorobenzyl)piperidin-4-yl)-2-methoxybenzamide | AKOS026751480 | N-{3-[2-({2,3-Difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl}amino)-8-quinazolinyl]phenyl}acrylamide | BDBM50042726 | 4-amino-5-chloro-N-[1-[(4-fluorophenyl)me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-amino-5-chloro-N-(1-(4-fluorobenzyl)piperidin-4-yl)-2-methoxybenzamide | AKOS026751480 | N-{3-[2-({2, 3-Difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl}amino)-8-quinazolinyl]phenyl}acrylamide | BDBM50042726 | 4-amino-5-chloro-N-[1-[(4-fluorophenyl)me

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Fluoroclebopride is a chemical used for PET image study and it has been used for PET imaging of dopamine D2 receptors in monkeys.

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)F)Cl)N
• IUPAC Name: 4-amino-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzamide
• InChIKey: HKDIGEWWDHALIS-UHFFFAOYSA-N
• INCHI: 1S/C20H23ClFN3O2/c1-27-19-11-18(23)17(21)10-16(19)20(26)24-15-6-8-25(9-7-15)12-13-2-4-14(22)5-3-13/h2-5,10-11,15H,6-9,12,23H2,1H3,(H,24,26)
• Isomeric SMILES: COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)F)Cl)N
• Molecular Weight: 391.87
• Reaxy-Rn: 445726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=445726&ln=

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: N-benzylpiperidines
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzamides Aminophenyl ethers Benzamides Methoxyanilines Phenylmethylamines Phenoxy compounds Anisoles Benzoyl derivatives Benzylamines Methoxybenzenes Alkyl aryl ethers Aralkylamines Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organofluorides Organopnictogen compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Aminobenzamide - 3-halobenzoic acid or derivatives - Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminophenyl ether - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Methoxybenzene - Aniline or substituted anilines - Benzylamine - Benzoyl - Anisole - Phenoxy compound - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organopnictogen compound - Organooxygen compound - Organochloride - Organofluoride - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

Associated Targets(non-human)

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

Discover Target: Adra2c

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 10 mg/mL (25.52 mM)
• Molecular Weight: 391.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 391.146 Da
• Monoisotopic Mass: 391.146 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 482.000
• 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