5-Isopropyl-1H-pyrrole-2-carboxylic acid - ≥97% , CAS No.90607-16-2

CAS: 90607-16-2 Cat. No.: I732411 Peso molecular: 153.18 Número EC: 825-882-1 PubChem CID: 45082075

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Propiedades del producto

• ALogP: 1.7

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(N1)C(=O)O
• IUPAC Name: 5-propan-2-yl-1H-pyrrole-2-carboxylic acid
• InChIKey: RUVJYWIINMYEAQ-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2/c1-5(2)6-3-4-7(9-6)8(10)11/h3-5,9H,1-2H3,(H,10,11)
• Isómeros SMILES: CC(C)C1=CC=C(N1)C(=O)O
• PubChem CID: 45082075
• Peso molecular: 153.18

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 Heteroaromatic 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 - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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: 153.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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