1,2,4-trimethyl-5-phenyl-1H-pyrrole-3-carboxylic acid - ≥97% , CAS No.724744-88-1

CAS: 724744-88-1 Cat. No.: T1341704 PubChem CID: 852907

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N(C(=C1C(=O)O)C)C)C2=CC=CC=C2
• IUPAC Name: 1,2,4-trimethyl-5-phenylpyrrole-3-carboxylic acid
• InChIKey: KNTRJGNNOUVCOH-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO2/c1-9-12(14(16)17)10(2)15(3)13(9)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,16,17)
• Isómeros SMILES: CC1=C(N(C(=C1C(=O)O)C)C)C2=CC=CC=C2
• PubChem CID: 852907

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrole carboxylic acids N-methylpyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - N-methylpyrrole - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 229.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.11 Da
• Monoisotopic Mass: 229.11 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• 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