BD 1008 dihydrobromide - ≥99% , CAS No.138356-09-9

CAS: 138356-09-9 Cat. No.: B275588 Molecular Weight: 463.08

GRADE & PURITY ≥99%

Synonyms

N-[2-(3,4-Dichlorophenyl)ethyl]-N-methyl-1-pyrrolidineethanaminedihydrobromide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

N-[2-(3, 4-Dichlorophenyl)ethyl]-N-methyl-1-pyrrolidineethanaminedihydrobromide

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent and selective δ1-receptor antagonist (K i = 0.34 nM). Therapeutic agent. Active in vivo and in vitro .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

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

• Canonical Smiles: CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2.Br.Br
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethanamine;dihydrobromide
• InChIKey: YTBUMHOSKIAYCZ-UHFFFAOYSA-N
• INCHI: 1S/C15H22Cl2N2.2BrH/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13;;/h4-5,12H,2-3,6-11H2,1H3;2*1H
• Isomeric SMILES: CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2.Br.Br
• Alternate CAS: 138356-08-8
• Molecular Weight: 463.08

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Dichlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - 1,2-dichlorobenzene - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Hydrobromide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: Soluble in water to 50 mM
• Molecular Weight: 463.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 461.966 Da
• Monoisotopic Mass: 459.968 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 257.000
• 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

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