3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid - ≥95% , CAS No.1394041-61-2

CAS: 1394041-61-2 Cat. No.: D944067 Peso molecular: 218.230

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: CC1=C(NC(=C1S(=O)(=O)N)C)C(=O)O
• IUPAC Name: 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• InChIKey: BIAYXESWCZVSBZ-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O4S/c1-3-5(7(10)11)9-4(2)6(3)14(8,12)13/h9H,1-2H3,(H,10,11)(H2,8,12,13)
• Peso molecular: 218.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives
        • Level5 Pyrrole carboxylic acids
          • Level6 Pyrrole 2-carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Pyrrole carboxylic acids
• Direct Parent: Pyrrole 2-carboxylic acids
• Alternative Parents: Substituted pyrroles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid - Substituted pyrrole - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2.
• 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: 218.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 218.036 Da
• Monoisotopic Mass: 218.036 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 334.000
• 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