4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester - ≥97% , CAS No.112190-03-1

CAS: 112190-03-1 Cat. No.: C478594 Peso molecular: 279.72 Número EC: 802-564-0

GRADE & PURITY ≥97%

Synonyms

EU-0040422 | ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate | Oprea1_835913 | SR-01000453172-1 | F0911-3761 | MFCD02166834 | 4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester, AldrichCPR | CCG-108127 | 4-Chloro-6-ethoxyquinoline-3-carboxylic acid e

Storage

Room temperature

Specifications

Sinónimos

EU-0040422 | ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate | Oprea1_835913 | SR-01000453172-1 | F0911-3761 | MFCD02166834 | 4-Chloro-6-ethoxyquinoline-3-carboxylic acid ethyl ester, AldrichCPR | CCG-108127 | 4-Chloro-6-ethoxyquinoline-3-carboxylic acid e

Especificaciones y pureza

≥97%

Información jurídica

Product of BioBlocks

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191275
• Sonrisas canónicas: CCOC1=CC2=C(C(=CN=C2C=C1)C(=O)OCC)Cl
• IUPAC Name: ethyl 4-chloro-6-ethoxyquinoline-3-carboxylate
• InChIKey: SSOGSEBLCQKKNR-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO3/c1-3-18-9-5-6-12-10(7-9)13(15)11(8-16-12)14(17)19-4-2/h5-8H,3-4H2,1-2H3
• Isómeros SMILES: CCOC1=CC2=C(C(=CN=C2C=C1)C(=O)OCC)Cl
• WGK Alemania: 3
• Peso molecular: 279.72
• Reaxy-Rn: 228794
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=228794&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Pyridinecarboxylic acids Alkyl aryl ethers Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 279.720 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 279.066 Da
• Monoisotopic Mass: 279.066 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• 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