Isoquine , CAS No.1643-45-4

CAS: 1643-45-4 Cat. No.: I667780 Summenformel: C₂₀H₂₂ClN₃O Molekulargewicht: 355.9 PubChem CID: 2166

Synonyms

ISOQUINE|5-[(7-Chloro-4-quinolyl)amino]-2-[(diethylamino)methyl]phenol|5-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol|5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol|SBI-0051280.P003|5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminomethyl-phenol|5-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol|5-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol

Storage

Room temperature

Spezifikationen

Synonyme

ISOQUINE | 5-[(7-Chloro-4-quinolyl)amino]-2-[(diethylamino)methyl]phenol | 5-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol | 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol | SBI-0051280.P003 | 5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminomethyl-phenol | 5-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl Show more

Storage

Room temperature

Produkteigenschaften

ALogP

2.6

Namen und Kennungen

Kanonisches Lächeln

CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

IUPAC Name

5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

InChIKey

QGFYFOHMBDMGBZ-UHFFFAOYSA-N

INCHI

1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

Isomere SMILES

CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

PubChem CID

2166

Molekulargewicht

355.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines m-Aminophenols Phenylmethylamines Aniline and substituted anilines Benzylamines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aminopyridines and derivatives Aralkylamines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Secondary amines Hydrocarbon derivatives Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Haloquinoline - 4-aminoquinoline - Aminophenol - M-aminophenol - Phenylmethylamine - Benzylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Azacycle - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

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KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CYP2C8 Tchem Cytochrome P450 2C8 (1492 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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K562 (73714 Activities)

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HepG2 (196354 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Plasmodium berghei (192651 Activities)

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Plasmodium yoelii (6656 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Rhesus monkey (3147 Activities)

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NIH3T3 (5395 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 355.900 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 355.145 Da
• Monoisotopic Mass: 355.145 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 406.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1643-45-4, the molecular formula is C20H22ClN3O, and the molecular weight is 355.9 g/mol. InChIKey QGFYFOHMBDMGBZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.