Desformylflustrabromine hydrochloride - ≥98% , CAS No.951322-11-5

CAS: 951322-11-5 Cat. No.: D276206 Molecular Weight: 357.72 EC Number: 106-490-3

GRADE & PURITY ≥98%

Synonyms

6-Bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanaminehydrochloride | Deformylflustrabromine hydrochloride | dFBr hydrochloride

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

6-Bromo-2-(1, 1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanaminehydrochloride | Deformylflustrabromine hydrochloride | dFBr hydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective positive allosteric nAChR α4β2 modulator (K i = 3400 nM). Increases whole cell current when co-applied with effective concentrations of ACh. Anti-addictive effects in vivo.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

AGONIST

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

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC.Cl
• IUPAC Name: 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride
• InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
• INCHI: 1S/C16H21BrN2.ClH/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15;/h5-7,10,18-19H,1,8-9H2,2-4H3;1H
• Isomeric SMILES: CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC.Cl
• Molecular Weight: 357.72
• Reaxy-Rn: 15744961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15744961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organobromides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Aralkylamine - Aryl bromide - Benzenoid - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Hydrochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (1 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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 DMSO to 100 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 357.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 356.065 Da
• Monoisotopic Mass: 356.065 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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: 2

XLogP3