PD 168568 dihydrochloride - ≥99% , CAS No.210688-56-5

CAS: 210688-56-5 Cat. No.: P275544 Molecular Weight: 422.4 PubChem CID: 56972231

GRADE & PURITY ≥99%

Synonyms

3-[2-[4-(3,4-dimethylphenyl)-1-piperazinyl]ethyl]-2,3-dihydro-1H-isoindol-1-one dihydrochloride | J-013815 | 3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one dihydrochloride | 3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroi

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

3-[2-[4-(3, 4-dimethylphenyl)-1-piperazinyl]ethyl]-2, 3-dihydro-1H-isoindol-1-one dihydrochloride | J-013815 | 3-(2-(4-(3, 4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one dihydrochloride | 3-[2-[4-(3, 4-dimethylphenyl)piperazin-1-yl]ethyl]-2, 3-dihydroi

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent and selective D 4 antagonist (K i = 8.8 nM at D 4 , and 1842 nM at D 2 ). Inhibits amphetamine stimulated locomotor activity in vivo ; orally active.

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

ANTAGONIST

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

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4C(=O)N3)C.Cl.Cl
• IUPAC Name: 3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one;dihydrochloride
• InChIKey: RMNWLEGGYCVHFD-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O.2ClH/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21;;/h3-8,15,21H,9-14H2,1-2H3,(H,23,26);2*1H
• Isomeric SMILES: CC1=C(C=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4C(=O)N3)C.Cl.Cl
• PubChem CID: 56972231
• Molecular Weight: 422.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Isoindolones Isoindoles Aniline and substituted anilines Dialkylarylamines o-Xylenes N-alkylpiperazines Aralkylamines Lactams Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - O-xylene - Xylene - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Chemical and Physical Properties

• Solubility: Soluble in water to 50 mM and in DMSO to 100 mM
• Molecular Weight: 422.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 421.169 Da
• Monoisotopic Mass: 421.169 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 488.000
• 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: 3

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