GBR 13069 dihydrochloride - ≥99% , CAS No.67469-45-8

CAS: 67469-45-8 Cat. No.: G275930 Molecular Weight: 521.48 PubChem CID: 24978531

GRADE & PURITY ≥99%

Synonyms

GBR-12879 dihydrochloride | HY-100929 | Piperazine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propenyl)-, dihydrochloride | 1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine dihydrochloride | Q27236746 | GBR1306

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

GBR-12879 dihydrochloride | HY-100929 | Piperazine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propenyl)-, dihydrochloride | 1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine dihydrochloride | Q27236746 | GBR1306

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent dopamine reuptake inhibitor (IC 50 = 40 nM). Inhibits noradrenaline reuptake (IC 50 = 800 nM). Stimulates locomotor activity and shows central effects in vivo.

Storage

Room temperature, Desiccated

Shipped In

Normal

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

• Pubchem Sid: 488200731
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200731
• Canonical Smiles: C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC=CC4=CC=CC=C4.Cl.Cl
• IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
• InChIKey: ZBSZWEYIIGLGSX-RDRKJGRWSA-N
• INCHI: 1S/C28H30F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-15,28H,16-22H2;2*1H/b7-4+
• Isomeric SMILES: C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C/C=C/C4=CC=CC=C4.Cl.Cl
• PubChem CID: 24978531
• Molecular Weight: 521.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzylethers Styrenes N-alkylpiperazines Fluorobenzenes Aryl fluorides Trialkylamines Dialkyl ethers Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzylether - Styrene - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 5 mM and in DMSO to 100 mM
• Molecular Weight: 521.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 520.186 Da
• Monoisotopic Mass: 520.186 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3