2,3-Dichloroquinoxaline - ≥98% , CAS No.2213-63-0

CAS: 2213-63-0 Cat. No.: D123530 Formula: C₈H₄Cl₂N₂ Molecular Weight: 199.04 Beilstein Registry Number: 126076 EC Number: 218-667-3

GRADE & PURITY ≥98%

Synonyms

FT-0609582 | AC-907/25014189 | Tox21_200138 | 5-23-07-00144 (Beilstein Handbook Reference) | EINECS 218-667-3 | InChI=1/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H | 10.14272/SPSSDDOTEZKOOV-UHFFFAOYSA-N.4 | D2622 | Quinoxaline, dichloro- | NSC815016 |

Storage

Room temperature

Shipped In

Normal

Overview

It reacts with 6-aminothiouracil in ethanol/TEA to form 6-amino-2-(3-chloroquinoxalin-2-ylthio)pyrimidin-4(3H)-one. It reacts with cholest-5-en-3-one semicarbazone/thiosemicarbazone to form steriodal cholest-5-en-3-oxazolo and thiazoloquinoxaline.
It was used in the synthesis of mono and 2,3-disubstituted quinoxalines. It was used in solid phase synthesis of HPLC chiral stationary phase containing the N,N′-dialkyl-2,3-diaminoquinoxaline group as a linking structure.

Specifications

Synonyms

FT-0609582 | AC-907/25014189 | Tox21_200138 | 5-23-07-00144 (Beilstein Handbook Reference) | EINECS 218-667-3 | InChI=1/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H | 10.14272/SPSSDDOTEZKOOV-UHFFFAOYSA-N.4 | D2622 | Quinoxaline, dichloro- | NSC815016 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488182272

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182272

Canonical Smiles

C1=CC=C2C(=C1)N=C(C(=N2)Cl)Cl

IUPAC Name

2,3-dichloroquinoxaline

InChIKey

SPSSDDOTEZKOOV-UHFFFAOYSA-N

INCHI

1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H

Isomeric SMILES

C1=CC=C2C(=C1)N=C(C(=N2)Cl)Cl

WGK Germany

3

RTECS

VD1720000

UN Number

2811

Packing Group

I

Molecular Weight

199.04

Beilstein

126076

Reaxy-Rn

126076

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126076&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazines Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzenoid - Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Raji (5516 Activities)

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Toluene
• Melt Point(°C): 151.0-154.0°C
• Molecular Weight: 199.030 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 197.975 Da
• Monoisotopic Mass: 197.975 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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: 1