6-Bromo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline-1，3(2H)-dione - ≥97% , CAS No.52559-37-2

CAS: 52559-37-2 Cat. No.: B692568 Peso molecular: 320.14 PubChem CID: 623978

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CCO)Br
• IUPAC Name: 6-bromo-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione
• InChIKey: OFYBUNRNPXLEFK-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrNO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19/h1-5,17H,6-7H2
• Isómeros SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CCO)Br
• PubChem CID: 623978
• Peso molecular: 320.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes N-substituted carboxylic acid imides Aryl bromides Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Aryl bromide - Aryl halide - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Alkanolamine - Carboxylic acid derivative - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 320.140 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 318.984 Da
• Monoisotopic Mass: 318.984 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 400.000
• 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