(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid - ≥97% , CAS No.26749-93-9

CAS: 26749-93-9 Cat. No.: D1360527 Peso molecular: 221.21 Número EC: 139-586-9

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: C1C2C=CC1C3C2C(=O)N(C3=O)CC(=O)O
• IUPAC Name: 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid
• InChIKey: KXETVEDTUWAYHA-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14)
• Peso molecular: 221.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Alpha amino acids and derivatives Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Isoindolone - Carboxylic acid imide, n-substituted - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 221.210 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.069 Da
• Monoisotopic Mass: 221.069 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 398.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1