5-Amino-6-methyl-1H-isoindole-1,3(2H)-dione , CAS No.1227465-60-2

CAS: 1227465-60-2 Cat. No.: A1344610 Peso molecular: 176.17 Número EC: 696-468-4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1N)C(=O)NC2=O
• IUPAC Name: 5-amino-6-methylisoindole-1,3-dione
• InChIKey: LPZKZQICLYRDON-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2/c1-4-2-5-6(3-7(4)10)9(13)11-8(5)12/h2-3H,10H2,1H3,(H,11,12,13)
• Peso molecular: 176.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Benzenoids N-unsubstituted carboxylic acid imides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Benzenoid - Carboxylic acid imide - Carboxylic acid imide, n-unsubstituted - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 176.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 176.059 Da
• Monoisotopic Mass: 176.059 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 264.000
• 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