GSK369796 Dihydrochloride - ≥98% , CAS No.1010411-21-8

CAS: 1010411-21-8 Cat. No.: G412229 Molecular Weight: 428.79 PubChem CID: 51071988

GRADE & PURITY ≥98%

Synonyms

gsk369796 dihydrochloride | GSK-369796 dihydrochloride | S0188 | EX-A2411 | Phenol, 5-[(7-chloro-4-quinolinyl)amino]-2-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride | 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol dihydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

GSK369796 Dihydrochloride GSK369796 Dihydrochloride (N-tert-butylisoquine) is an inhibitor of hERG potassium ion channel repolarization with IC50 of 7.5 μM. GSK369796 Dihydrochloride is an affordable and effective 4-aminoquinoline antimalarial.

Targets

hERG (Cell-free assay) 7.5 μM

Specifications

Synonyms

gsk369796 dihydrochloride | GSK-369796 dihydrochloride | S0188 | EX-A2411 | Phenol, 5-[(7-chloro-4-quinolinyl)amino]-2-[[(1, 1-dimethylethyl)amino]methyl]-, hydrochloride | 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol dihydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

GSK369796 Dihydrochloride (N-tert-butylisoquine) is an inhibitor of hERG potassium ion channel repolarization with IC50 of 7.5 μM. GSK369796 Dihydrochloride is an affordable and effective 4-aminoquinoline antimalarial.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771017
• Canonical Smiles: CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl
• IUPAC Name: 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
• InChIKey: UDVALKJFXQVZSI-UHFFFAOYSA-N
• INCHI: 1S/C20H22ClN3O.2ClH/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18;;/h4-11,23,25H,12H2,1-3H3,(H,22,24);2*1H
• Isomeric SMILES: CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl
• PubChem CID: 51071988
• Molecular Weight: 428.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines m-Aminophenols Phenylmethylamines Aniline and substituted anilines Benzylamines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aminopyridines and derivatives Aralkylamines Primary aromatic amines Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organooxygen compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Haloquinoline - Chloroquinoline - Aminophenol - M-aminophenol - Phenylmethylamine - Aniline or substituted anilines - Benzylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Aryl halide - Pyridine - Primary aromatic amine - Aryl chloride - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: Solubility (25°C) In vitro DMSO: 86 mg/mL (200.56 mM); Water: 40 mg/mL (93.28 mM); Ethanol: 10 mg/mL (23.32 mM)
• Molecular Weight: 428.800 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 427.098 Da
• Monoisotopic Mass: 427.098 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 428.000
• 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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