PB 28 dihydrochloride - ≥99%(HPLC) , CAS No.172907-03-8

CAS: 172907-03-8 Cat. No.: P286937 Molecular Weight: 443.5 EC Number: 633-988-2 PubChem CID: 46861545

GRADE & PURITY ≥99%(HPLC)

Synonyms

HY-108511 | BP177452 | PB28 dihydrochloride, >=98% (HPLC), solid | EC-000.2424 | J-010863 | PB28 (dihydrochloride) | AKOS040745286 | PB28 dihydrochloride | SCHEMBL20271899 | 1-cyclohexyl-4-(3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperazine

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

HY-108511 | BP177452 | PB28 dihydrochloride, >=98% (HPLC), solid | EC-000.2424 | J-010863 | PB28 (dihydrochloride) | AKOS040745286 | PB28 dihydrochloride | SCHEMBL20271899 | 1-cyclohexyl-4-(3-(5-methoxy-1, 2, 3, 4-tetrahydronaphthalen-1-yl)propyl)piperazine

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

High affinityσ2receptor agonist (Kivalues are 0.8 and 15.2 nM forσ2andσ1receptors respectively) that displays minimal affinity at other receptors. Inhibits electrically evoked twitch in guinea pig bladder and ileum (EC50values are 2.62 and 3.96μM respecti

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

MODULATOR

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: O=C1C=C(C)C(/C(C)=N/C2=C(N)C=CC=C2)=C(O)N1O.Cl.Cl
• InChIKey: DSRBJOQIBXACIV-UHFFFAOYSA-N
• Isomeric SMILES: COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4CCCCC4.Cl.Cl
• PubChem CID: 46861545
• Molecular Weight: 443.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Anisoles N-alkylpiperazines Cyclohexylamines Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - Anisole - Phenol ether - Alkyl aryl ether - Cyclohexylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Hydrochloride - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: Solvent:water, Max Conc. mg/mL: 8.87, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 443.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 442.252 Da
• Monoisotopic Mass: 442.252 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 428.000
• 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

XLogP3