N-(4-chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide - ≥97% , CAS No.848133-76-6

CAS: 848133-76-6 Cat. No.: N177614 Molecular Weight: 289.717 EC Number: 619-565-5

GRADE & PURITY ≥97%

Synonyms

GS-0943 | SCHEMBL2129771 | 4-chloro-3-cyano-7-ethoxy-6-acetylamino quinoline | 4-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline | AKOS015843794 | FS-1259 | U9EM282PCG | DTXSID20463512 | 4-chloro-3-cyano-7-ethoxy-6-N-acetylquinoline | 4-chloro-3-cyano-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

GS-0943 | SCHEMBL2129771 | 4-chloro-3-cyano-7-ethoxy-6-acetylamino quinoline | 4-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline | AKOS015843794 | FS-1259 | U9EM282PCG | DTXSID20463512 | 4-chloro-3-cyano-7-ethoxy-6-N-acetylquinoline | 4-chloro-3-cyano-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197431
• Canonical Smiles: CCOC1=C(C=C2C(=C1)N=CC(=C2Cl)C#N)NC(=O)C
• IUPAC Name: N-(4-chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide
• InChIKey: XDXGFTCQRAQEEG-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19)
• Isomeric SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2Cl)C#N)NC(=O)C
• Molecular Weight: 289.717
• Reaxy-Rn: 9928484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9928484&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: N-acetylarylamines Phenol ethers Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - N-acetylarylamine - Phenol ether - N-arylamide - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - 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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 250°C
• Molecular Weight: 289.710 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 289.062 Da
• Monoisotopic Mass: 289.062 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• 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