1-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-one - ≥97% , CAS No.18913-38-7

CAS: 18913-38-7 Cat. No.: D1033939 Peso molecular: 161.200

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: CC(=O)N1CC2=CC=CC=C2C1
• IUPAC Name: 1-(1,3-dihydroisoindol-2-yl)ethanone
• InChIKey: FPULJIHNWKBSCZ-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c1-8(12)11-6-9-4-2-3-5-10(9)7-11/h2-5H,6-7H2,1H3
• Peso molecular: 161.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Benzenoids Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 161.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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