6，9-Difluorobenzo[g]isoquinoline-5，10-dione - ≥98% , CAS No.144511-13-7

CAS: 144511-13-7 Cat. No.: D710543 Peso molecular: 245.19 PubChem CID: 10105904

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C2C(=C1F)C(=O)C3=C(C2=O)C=NC=C3)F
• IUPAC Name: 6,9-difluorobenzo[g]isoquinoline-5,10-dione
• InChIKey: SCOHHAVQFVXLPO-UHFFFAOYSA-N
• INCHI: 1S/C13H5F2NO2/c14-8-1-2-9(15)11-10(8)12(17)6-3-4-16-5-7(6)13(11)18/h1-5H
• Isómeros SMILES: C1=CC(=C2C(=C1F)C(=O)C3=C(C2=O)C=NC=C3)F
• PubChem CID: 10105904
• Peso molecular: 245.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinoline quinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinoline quinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinoline quinones
• Alternative Parents: Naphthalenes Pyridinecarboxylic acids and derivatives Aryl ketones Aryl fluorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline quinone - Naphthalene - Pyridine carboxylic acid or derivatives - Aryl ketone - Aryl fluoride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous halide - Ketone - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.
• 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: 245.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 245.029 Da
• Monoisotopic Mass: 245.029 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 387.000
• 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