4-Oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid , CAS No.51726-83-1

CAS: 51726-83-1 Cat. No.: O1369142 Peso molecular: 239.2 Número EC: 103-498-9 PubChem CID: 308815

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC3=C2NC=C(C3=O)C(=O)O
• IUPAC Name: 4-oxo-1H-benzo[h]quinoline-3-carboxylic acid
• InChIKey: QGOKEDVMXJBTAR-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO3/c16-13-10-6-5-8-3-1-2-4-9(8)12(10)15-7-11(13)14(17)18/h1-7H,(H,15,16)(H,17,18)
• Isómeros SMILES: C1=CC=C2C(=C1)C=CC3=C2NC=C(C3=O)C(=O)O
• PubChem CID: 308815
• Peso molecular: 239.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Hydroquinolones Naphthalenes Hydroquinolines Pyridinecarboxylic acids Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Dihydroquinolone - Dihydroquinoline - Naphthalene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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: 239.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 239.058 Da
• Monoisotopic Mass: 239.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 415.000
• 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