JNJ-37822681 dihydrochloride - ≥99% , CAS No.2108806-02-4

CAS: 2108806-02-4 Cat. No.: J651036 Molecular Weight: 445.26 PubChem CID: 91826482

GRADE & PURITY ≥99%

Synonyms

HY-111066A | N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine dihydrochloride | 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-, hydrochloride (1:2) | E98972 | JNJ-37822681 dihyd

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

JNJ-37822681 dihydrochloride is a potent, specific, centrally active, fast-dissociating dopamine D 2 receptor antagonist with a moderate binding affinity for the dopamine D 2L receptor ( K i =158 nM), which has potential for the treatment of schizophrenia and bipolar disorder

In Vivo

JNJ-37822681 (0.0025-40 mg/kg; i.h.; once) blocks D 2 receptors in rat brain at relatively low doses with an ED 50 value of 0.39 mg/kg and has effective in animal models of psychosis. JNJ-37822681 (0.01-2.5 mg/kg; i.h.; once) induces minimal prolactin release at the lowest doses required for central D 2 receptor blockade. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Female Sprague-Dawley rats with apomorphine-induced, d-amphetamine-induced, or phencyclidine-inducedDosage: 0.0025-40 mg/kg Administration: Subcutaneous injection; once Result: Inhibited of D-amphetamine-induced hyperlocomotion with an ED 50 value of 1.0 mg/kg. Inhibited of apomorphine-induced stereotypy with an ED 50 value of 0.19 mg/kg. Inhibited of phencyclidine-induced hyperlocomotion with an ED 50 value of 4.7 mg/kg. Animal Model: Female Sprague-Dawley ratsDosage: 0.01, 0.02, 0.04, 0.08, 0.16, 0.31, 0.63, 1.25, and 2.5 mg/kg Administration: Subcutaneous injection; once Result: Increased prolactin release in a dose-dependent manner.

Form:Solid

IC50& Target:Ki: 158 nM (D 2 )

Specifications

Synonyms

HY-111066A | N-{1-[(3, 4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine dihydrochloride | 3-Pyridazinamine, N-(1-((3, 4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-, hydrochloride (1:2) | E98972 | JNJ-37822681 dihyd

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

JNJ-37822681 dihydrochloride is a potent, specific, centrally active, fast-dissociating dopamine D 2 receptor antagonist with a moderate binding affinity for the dopamine D 2L receptor ( K i =158 nM), which has potential for the treatment of schizophrenia

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F.Cl.Cl
• IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine;dihydrochloride
• InChIKey: UOLHGUUKFNZTNS-UHFFFAOYSA-N
• INCHI: 1S/C17H17F5N4.2ClH/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22;;/h1-4,9,12H,5-8,10H2,(H,23,25);2*1H
• Isomeric SMILES: C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F.Cl.Cl
• Alternate CAS: 2108806-02-4
• PubChem CID: 91826482
• MeSH Entry Terms: JNJ-37822681;N-(1-(3,4-difluorobenzyl)piperidin-4-yl)-6-(trifluoromethyl)pyridazin-3-amine
• Molecular Weight: 445.26

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: Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines Aminopyridazines Imidolactams Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aminopyridazine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyridazine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organofluoride - Organohalogen compound - Hydrochloride - Hydrocarbon derivative - Amine - Alkyl halide - Organonitrogen compound - Organic nitrogen compound - Alkyl fluoride - 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

Chemical and Physical Properties

• Solubility: DMSO : 33.33 mg/mL (74.86 mM; Need ultrasonic)
• Molecular Weight: 445.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 444.091 Da
• Monoisotopic Mass: 444.091 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 441.000
• 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: 3

XLogP3