LY 2389575 hydrochloride - ≥98% , CAS No.885104-09-6

CAS: 885104-09-6 Cat. No.: L286650 Molecular Weight: 438.6 PubChem CID: 11503054

GRADE & PURITY ≥98%

Synonyms

(3S)-N-(2,4-Dichlorobenzyl)-1-(5-bromopyrimidin-2-yl)pyrrolidinyl-3-amine hydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3S)-N-(2, 4-Dichlorobenzyl)-1-(5-bromopyrimidin-2-yl)pyrrolidinyl-3-amine hydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective negative allosteric modulator of mGlu3(IC50= 190 nM). Exhibits > 65-fold selectivity for mGlu3over other mGlu receptors. Abolishes the neuroprotective action ofLY 379268against amyloidβtoxicity in mixed cortical neuronal and astrocyte cell cultu

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

MODULATOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197560
• Canonical Smiles: C1CN(CC1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=N3)Br.Cl
• IUPAC Name: (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
• InChIKey: IRIBLLOEUZMCQY-ZOWNYOTGSA-N
• INCHI: 1S/C15H15BrCl2N4.ClH/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18;/h1-2,5,7-8,13,19H,3-4,6,9H2;1H/t13-;/m0./s1
• Isomeric SMILES: C1CN(C[C@H]1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=N3)Br.Cl
• PubChem CID: 11503054
• Molecular Weight: 438.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenylmethylamines Dialkylarylamines Benzylamines Aminopyrimidines and derivatives Aralkylamines Halopyrimidines Aryl bromides Aryl chlorides Pyrrolidines Heteroaromatic compounds Azacyclic compounds Dialkylamines Hydrocarbon derivatives Hydrochlorides Organochlorides Organobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - 1,3-dichlorobenzene - Phenylmethylamine - Dialkylarylamine - Aminopyrimidine - Halopyrimidine - Aralkylamine - Pyrimidine - Aryl bromide - Aryl chloride - Aryl halide - Pyrrolidine - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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:DMSO, Max Conc. mg/mL: 8.77, Max Conc. mM: 20
• Molecular Weight: 438.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 435.962 Da
• Monoisotopic Mass: 435.962 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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