2,5-dimethyl-1-((pyridin-2-yl)methyl)-1H-pyrrole-3-carboxylic acid - ≥95% , CAS No.953717-09-4

CAS: 953717-09-4 Cat. No.: D1020795 Molecular Weight: 230.260 EC Number: 980-992-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1CC2=CC=CC=N2)C)C(=O)O
• IUPAC Name: 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylic acid
• InChIKey: JUKMTKLRGDLEGF-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-5-3-4-6-14-11/h3-7H,8H2,1-2H3,(H,16,17)
• Molecular Weight: 230.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids
• Alternative Parents: Hydroxypyridines 2-halopyridines Substituted pyrroles 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: Pyrrole-3-carboxylic acid - 2-halopyridine - Hydroxypyridine - Substituted pyrrole - Pyridine - Heteroaromatic compound - Vinylogous amide - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl 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

Chemical and Physical Properties

• Molecular Weight: 230.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.106 Da
• Monoisotopic Mass: 230.106 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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