3-(2-Oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid - ≥95% , CAS No.1244030-93-0

CAS: 1244030-93-0 Cat. No.: O1013468 Peso molecular: 273.21 Número EC: 859-378-8 PubChem CID: 50990509

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
• IUPAC Name: 3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
• InChIKey: PMPCVGQVNAPMHY-UHFFFAOYSA-N
• INCHI: 1S/C12H10F3NO3/c13-12(14,15)8-4-7(11(18)19)5-9(6-8)16-3-1-2-10(16)17/h4-6H,1-3H2,(H,18,19)
• Isómeros SMILES: C1CC(=O)N(C1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
• PubChem CID: 50990509
• Peso molecular: 273.21

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 Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Tertiary amines Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Trifluoromethylbenzene - Benzoic acid - Benzoyl - Pyrrolidone - 2-pyrrolidone - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Amino acid - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organohalogen compound - Amine - Organofluoride - Organonitrogen compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - 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: 273.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 273.061 Da
• Monoisotopic Mass: 273.061 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 383.000
• 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