(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-acetic acid - ≥97% , CAS No.39059-06-8

CAS: 39059-06-8 Cat. No.: D1361192 Peso molecular: 209.2 Número EC: 154-162-3

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: C1C=CCC2C1C(=O)N(C2=O)CC(=O)O
• IUPAC Name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
• InChIKey: HUBCVSQYCPCWEB-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-2,6-7H,3-5H2,(H,12,13)
• Peso molecular: 209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alpha amino acids and derivatives Isoindolones Indoles Isoindoles Pyrrolidine-2-ones N-alkylpyrrolidines N-substituted carboxylic acid imides Dicarboximides Lactams Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - N-alkylpyrrolidine - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 209.200 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1