2-Chloroquinoline - ≥98% , CAS No.612-62-4

CAS: 612-62-4 Cat. No.: C110279 Molecular Weight: 163.6 Beilstein Registry Number: 112561 EC Number: 210-317-8

GRADE & PURITY ≥98%

Synonyms

InChI=1/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | NSC 6163 | NSC-6163 | SR-01000390732-1 | AC-2439 | CHLOROQUINOLINE, 2- | 2-Chloroquinoline, 99% | Chloroquinoline | EINECS 210-317-8 | F0451-0421 | AI3-08909 | chioroquinoline | Quinoline, chloro- | OFU

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Chloroquinoline is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. It reacts with benzotriazole, followed by cyclization with loss of nitrogen, gives the indolo[2,3-b]quinoline ring system for use in novel cytotoxic DNA topoisomerase II inhibitors.

Specifications

Synonyms

InChI=1/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | NSC 6163 | NSC-6163 | SR-01000390732-1 | AC-2439 | CHLOROQUINOLINE, 2- | 2-Chloroquinoline, 99% | Chloroquinoline | EINECS 210-317-8 | F0451-0421 | AI3-08909 | chioroquinoline | Quinoline, chloro- | OFU

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181483
• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)Cl
• IUPAC Name: 2-chloroquinoline
• InChIKey: OFUFXTHGZWIDDB-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=N2)Cl
• WGK Germany: 3
• RTECS: VB2320000
• Molecular Weight: 163.6
• Beilstein: 112561
• Reaxy-Rn: 112561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112561&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 2-halopyridine - Benzenoid - Pyridine - 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 chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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(non-human)

Leishmania donovani (89745 Activities)

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

Toxoplasma gondii (4585 Activities)

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

J774.A1 (2436 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ether, methanol, and chloroform. Insoluble in water.
• Sensitivity: air sensitive& heat sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 266-267°C
• Melt Point(°C): 34-37°C
• Molecular Weight: 163.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 163.019 Da
• Monoisotopic Mass: 163.019 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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

References

1. Mingxin Ye, Hui Li, Hongjun Luo, Yongyin Zhou, Wenhong Luo, Zhexuan Lin.  (2023)  Potential Antioxidative Activity of Homocysteine in Erythrocytes under Oxidative Stress.  Antioxidants,  12  (1): (202).  [PMID:36671064] [10.3390/antiox12010202]