3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid - ≥95% , CAS No.60693-31-4

CAS: 60693-31-4 Cat. No.: D1073509 Peso molecular: 219.2 Número EC: 874-030-5 PubChem CID: 692331

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• InChIKey: BEQRYKGDEGNALQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
• Isómeros SMILES: C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)O
• PubChem CID: 692331
• Peso molecular: 219.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolidines Benzoic acids Benzoyl derivatives Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzoic acid - Benzoyl - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Pyrrole - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 219.190 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.053 Da
• Monoisotopic Mass: 219.053 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 323.000
• 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