2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride - ≥95% , CAS No.112282-24-3

CAS: 112282-24-3 Cat. No.: D189724 Molecular Weight: 391.76 PubChem CID: 11315337

GRADE & PURITY ≥95%

Synonyms

AS-64981 | 2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)-piperidin-1-yl)ethanone hydrochloride | 2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride | BRL 52537;BRL52537 | NCGC00094407-01 | SR-01000076141-1 | CCG

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AS-64981 | 2-(3, 4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)-piperidin-1-yl)ethanone hydrochloride | 2-(3, 4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride | BRL 52537;BRL52537 | NCGC00094407-01 | SR-01000076141-1 | CCG

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Highly selective and potent κ-opioid agonist (K i = 0.24 nM). 25 times more potent than morphine. Neuroprotective effects seen in vivo .

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766285
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766285
• Canonical Smiles: C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• IUPAC Name: 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
• InChIKey: NGVLSOWJSUUYDE-UHFFFAOYSA-N
• INCHI: 1S/C18H24Cl2N2O.ClH/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21;/h6-7,11,15H,1-5,8-10,12-13H2;1H
• Isomeric SMILES: C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• PubChem CID: 11315337
• Molecular Weight: 391.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: N-acylpiperidines Dichlorobenzenes N-alkylpyrrolidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - N-acyl-piperidine - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Piperidine - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 391.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 390.103 Da
• Monoisotopic Mass: 390.103 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 400.000
• 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: 2

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