7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile - ≥97% , CAS No.380844-49-5

CAS: 380844-49-5 Cat. No.: C588946 Molecular Weight: 466.75

GRADE & PURITY ≥97%

Synonyms

7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile | 7-(3-CHLOROPROPOXY)-4-[(2,4-DICHLORO-5-METHOXYPHENYL)AMINO]-6-METHOXYQUINOLINE-3-CARBONITRILE | GASHKCRNJZBFBE-UHFFFAOYSA-N | DTXSID50453249 | H8BX2T3L3J | C74

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-(3-Chloropropoxy)-4-((2, 4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile | 7-(3-CHLOROPROPOXY)-4-[(2, 4-DICHLORO-5-METHOXYPHENYL)AMINO]-6-METHOXYQUINOLINE-3-CARBONITRILE | GASHKCRNJZBFBE-UHFFFAOYSA-N | DTXSID50453249 | H8BX2T3L3J | C74

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCCl
• IUPAC Name: 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
• InChIKey: GASHKCRNJZBFBE-UHFFFAOYSA-N
• INCHI: 1S/C21H18Cl3N3O3/c1-28-18-9-17(14(23)7-15(18)24)27-21-12(10-25)11-26-16-8-20(30-5-3-4-22)19(29-2)6-13(16)21/h6-9,11H,3-5H2,1-2H3,(H,26,27)
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCCl
• Molecular Weight: 466.75
• Reaxy-Rn: 9091637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9091637&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Dichlorobenzenes Alkyl aryl ethers Aminopyridines and derivatives Primary aromatic amines Aryl chlorides Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Hydrocarbon derivatives Organochlorides Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - 1,3-dichlorobenzene - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Primary aromatic amine - Pyridine - Heteroaromatic compound - Secondary amine - Nitrile - Carbonitrile - Azacycle - Ether - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Cyanide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 466.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 465.041 Da
• Monoisotopic Mass: 465.041 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 592.000
• 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