AG-J-70608 - ≥98% , CAS No.13180-35-3

CAS: 13180-35-3 Cat. No.: A1311241 Fórmula: C₁₆H₁₁NO₃ Peso molecular: 265.26

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3N2)C(=O)O
• IUPAC Name: 4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
• InChIKey: QGZKGXFOXVYJQE-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO3/c18-15-11-8-4-5-9-12(11)17-14(13(15)16(19)20)10-6-2-1-3-7-10/h1-9H,(H,17,18)(H,19,20)
• Peso molecular: 265.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxylic acids Phenylpyridines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-3-carboxylic acid - 2-phenylpyridine - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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

Propriedades químicas e físicas

• Peso molecular: 265.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 265.074 Da
• Monoisotopic Mass: 265.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 449.000
• 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