4-Acetylisoindolin-1-one - ≥95% , CAS No.1021874-48-5

CAS: 1021874-48-5 Cat. No.: A736296 Fórmula: C₁₀H₉NO₂ Peso molecular: 175.18 Número CE: 179-810-2 PubChem CID: 70701191

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC(=O)C1=CC=CC2=C1CNC2=O
• IUPAC Name: 4-acetyl-2,3-dihydroisoindol-1-one
• InChIKey: INJGIFKZMOGGPT-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-6(12)7-3-2-4-8-9(7)5-11-10(8)13/h2-4H,5H2,1H3,(H,11,13)
• SMILES isoméricas: CC(=O)C1=CC=CC2=C1CNC2=O
• PubChem CID: 70701191
• Peso molecular: 175.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Acetophenones Aryl alkyl ketones Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Acetophenone - Isoindole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Secondary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 175.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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