NS3861 - ≥98%(HPLC) , CAS No.216853-59-7

CAS: 216853-59-7 Cat. No.: N288319 Molecular Weight: 284.22

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

α3β2 full agonist (EC50= 1.6μM). Alsoα3β4 partial agonist (EC50= 1μM). Exhibits minimal activity atα4β2 andα4β4. Displays high affinity forα3β4, α4β4, α3β2 andα4β2 (Kivalues are 0.62, 7.8, 25 and 55 nM respectively).

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN1C2CCC1C=C(C2)C3=C(C=CS3)Br
• IUPAC Name: 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
• InChIKey: ZJCNRVHZJADROC-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNS/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12/h4-6,9-10H,2-3,7H2,1H3
• Isomeric SMILES: CN1C2CCC1C=C(C2)C3=C(C=CS3)Br
• Alternate CAS: 216853-60-0 (fumarate)
• MeSH Entry Terms: 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo(3.2.1)oct-2-ene;NS3861
• Molecular Weight: 284.22
• Reaxy-Rn: 24352729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24352729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: N-alkylpyrrolidines Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylpyrrolidine - Aryl bromide - Heteroaromatic compound - Thiophene - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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: Solvent:water, Max Conc. mg/mL: 20.01, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 40.03, Max Conc. mM: 100
• Sensitivity: Moisture sensitive;light sensitive
• Molecular Weight: 284.220 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 283.003 Da
• Monoisotopic Mass: 283.003 Da
• Topological Polar Surface Area: 31.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1