4,7-Dichloroquinoline - ≥98%(GC) , CAS No.86-98-6

CAS: 86-98-6 Cat. No.: D155356 Molecular Weight: 198.05 Beilstein Registry Number: 125359 EC Number: 201-714-7

GRADE & PURITY ≥98%(GC)

Synonyms

TL 1473 | 4,7-bis(chloranyl)quinoline | AM81211 | 4, 7-Dichloroquinoline | BRN 0125359 | NCGC00357128-01 | Amodiaquine Impurity 1 | SY001735 | NSC593 | NSC-593 | 4,7-Dichloroquinoline, 97% | Tox21_303863 | 5-20-07-00316 (Beilstein Handbook Reference) | EI

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4,7-Dichloroquinoline was used in the synthesis of piperaquine.It was used as starting reagent in the synthesis of {3-amino-5-[(7-chloro-4-quinolyl)amino]phenyl}methanol.

application：

4,7-Dichloroquinoline is used as a drug chloroquine phosphate intermediate. It is also is used in the synthesis of hybrid aminoquinoline-triazine derivatives that show anti-microbial activity. In addition, it is used in the synthesis of novel oxazolidinones as anti-microbial agents showing efficacy against common bacterial strains.

Specifications

Synonyms

TL 1473 | 4, 7-bis(chloranyl)quinoline | AM81211 | 4, 7-Dichloroquinoline | BRN 0125359 | NCGC00357128-01 | Amodiaquine Impurity 1 | SY001735 | NSC593 | NSC-593 | 4, 7-Dichloroquinoline, 97% | Tox21_303863 | 5-20-07-00316 (Beilstein Handbook Reference) | EI

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751190
• Canonical Smiles: C1=CC2=C(C=CN=C2C=C1Cl)Cl
• IUPAC Name: 4,7-dichloroquinoline
• InChIKey: HXEWMTXDBOQQKO-UHFFFAOYSA-N
• INCHI: 1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
• Isomeric SMILES: C1=CC2=C(C=CN=C2C=C1Cl)Cl
• WGK Germany: 3
• RTECS: VB4200000
• Molecular Weight: 198.05
• Beilstein: 125359
• Reaxy-Rn: 125359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125359&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: Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 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)

Histidine-rich protein (528 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Ferriprotoporphyrin IX (165 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: Insoluble in water.
• Flash Point(°F): 327°F
• Flash Point(°C): 164℃
• Boil Point(°C): 148°C/10mmHg(lit.)
• Melt Point(°C): 81-88℃
• Molecular Weight: 198.050 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 196.98 Da
• Monoisotopic Mass: 196.98 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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