5-Chloro-2-(4-chlorophenoxy)anilinium chloride , CAS No.6259-39-8

CAS: 6259-39-8 Cat. No.: C667980 Molecular Weight: 290.6 EC Number: 228-401-8 PubChem CID: 80414

Synonyms

5-Chloro-2-(4-chlorophenoxy)anilinium chloride | 5-chloro-2-(4-chlorophenoxy)aniline hydrochloride | Benzenamine, 5-chloro-2-(4-chlorophenoxy)-, hydrochloride | MLS000565207 | 5-chloro-2-(4-chlorophenoxy)aniline;hydrochloride | SMR000152375 | EINECS 228-4

Storage

Room temperature

Specifications

Synonyms

5-Chloro-2-(4-chlorophenoxy)anilinium chloride | 5-chloro-2-(4-chlorophenoxy)aniline hydrochloride | Benzenamine, 5-chloro-2-(4-chlorophenoxy)-, hydrochloride | MLS000565207 | 5-chloro-2-(4-chlorophenoxy)aniline;hydrochloride | SMR000152375 | EINECS 228-4

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)N)Cl.Cl
• IUPAC Name: 5-chloro-2-(4-chlorophenoxy)aniline;hydrochloride
• InChIKey: BYVKKIVAXSTEHI-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO.ClH/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15;/h1-7H,15H2;1H
• Isomeric SMILES: C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)N)Cl.Cl
• PubChem CID: 80414
• Molecular Weight: 290.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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XBP1 Tchem X-box-binding protein 1 (1001 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Luciferin 4-monooxygenase (66902 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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FTL Ferritin light chain (43324 Activities)

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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 290.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 288.983 Da
• Monoisotopic Mass: 288.983 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 219.000
• 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: 2

XLogP3