2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid - ≥98% , CAS No.831207-41-1

CAS: 831207-41-1 Cat. No.: D981674 Peso molecular: 294.330

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
• InChIKey: MIPNVRKMENFENA-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)
• Peso molecular: 294.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aryl thioether - Alkylarylthioether - Carboxylic acid imide, n-substituted - Vinylogous thioester - N-alkylpyrrolidine - Pyrrolidone - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Pyrrolidine - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 294.330 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 294.067 Da
• Monoisotopic Mass: 294.067 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• 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