2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)succinic acid , CAS No.42406-53-1

CAS: 42406-53-1 Cat. No.: D1049977 Número EC: 158-375-2 PubChem CID: 352648

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC(=O)O)C(=O)O
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)butanedioic acid
• InChIKey: JHEGVHCZUULIPW-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO6/c14-9(15)5-8(12(18)19)13-10(16)6-3-1-2-4-7(6)11(13)17/h1-4,8H,5H2,(H,14,15)(H,18,19)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC(=O)O)C(=O)O
• CAS alternativo: 4443-39-4
• PubChem CID: 352648
• Número NSC: 527317

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Aspartic acid and derivatives
• Alternative Parents: Phthalimides Isoindoles N-substituted carboxylic acid imides Dicarboxylic acids and derivatives Benzenoids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspartic acid or derivatives - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Benzenoid - Carboxylic acid imide, n-substituted - Dicarboxylic acid or derivatives - Carboxylic acid imide - Azacycle - Organoheterocyclic compound - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 263.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 263.043 Da
• Monoisotopic Mass: 263.043 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1