LY 78335 - ≥98% , CAS No.39959-66-5

CAS: 39959-66-5 Cat. No.: L287279 Molecular Weight: 226.53

GRADE & PURITY ≥98%

Synonyms

(y)-2,3-Dichloro-alpha-methylbenzylamine hydrochloride | DTXSID80474684 | 1-(2,3-dichlorophenyl)ethanamine;hydrochloride | 1-(2,3-Dichlorophenyl)ethanamine hydrochloride | EU-0100476 | CCG-221780 | (+/-)-2,3-Dichloro-alpha-methylbenzylamine hydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product introduction

phenylethanolamine-N-methyltransferase (PNMT) inhibitor

Specifications

Synonyms

(y)-2, 3-Dichloro-alpha-methylbenzylamine hydrochloride | DTXSID80474684 | 1-(2, 3-dichlorophenyl)ethanamine;hydrochloride | 1-(2, 3-Dichlorophenyl)ethanamine hydrochloride | EU-0100476 | CCG-221780 | (+/-)-2, 3-Dichloro-alpha-methylbenzylamine hydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

High affinity inhibitor of phenylethanolamine-N-methyltransferase (PNMT) (Ki= 0.09μMin vitro). Suppresses the release of growth hormone in anin vivorat model.

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766824
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766824
• Canonical Smiles: CC(C1=C(C(=CC=C1)Cl)Cl)N.Cl
• IUPAC Name: 1-(2,3-dichlorophenyl)ethanamine;hydrochloride
• InChIKey: FQTXPVLCCDQRHY-UHFFFAOYSA-N
• INCHI: 1S/C8H9Cl2N.ClH/c1-5(11)6-3-2-4-7(9)8(6)10;/h2-5H,11H2,1H3;1H
• Isomeric SMILES: CC(C1=C(C(=CC=C1)Cl)Cl)N.Cl
• Molecular Weight: 226.53
• Reaxy-Rn: 4008835
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4008835&ln=

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: Aralkylamines Aryl chlorides Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aralkylamine - Aryl halide - Aryl chloride - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic 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

Associated Targets(Human)

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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: 22.65, Max Conc. mM: 100 with gentle warming; Solvent:DMSO, Max Conc. mg/mL: 22.65, Max Conc. mM: 100 with gentle warming
• Molecular Weight: 226.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 224.988 Da
• Monoisotopic Mass: 224.988 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3