4-(Pyridin-4-yl)-1H-pyrrole-3-carboxylic acid - ≥98% , CAS No.197774-71-3

CAS: 197774-71-3 Cat. No.: H699594 Molecular Weight: 188.18 PubChem CID: 1519377

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN=CC=C1C2=CNC=C2C(=O)O
• IUPAC Name: 4-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
• InChIKey: DEZPLIJUGSJTCE-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2/c13-10(14)9-6-12-5-8(9)7-1-3-11-4-2-7/h1-6,12H,(H,13,14)
• Isomeric SMILES: C1=CN=CC=C1C2=CNC=C2C(=O)O
• PubChem CID: 1519377
• Molecular Weight: 188.18

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: Substituted pyrroles Pyridines and 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: Pyrrole-3-carboxylic acid - Pyridine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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: 188.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.059 Da
• Monoisotopic Mass: 188.059 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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