3-Pyridinecarboxylic acid, 2-[[4-(1-methylethyl)phenyl]amino]- , CAS No.55285-34-2

CAS: 55285-34-2 Cat. No.: P999884 PubChem CID: 1174129

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-(4-propan-2-ylanilino)pyridine-3-carboxylic acid
• InChIKey: DCLXMHUTJZKNCY-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O2/c1-10(2)11-5-7-12(8-6-11)17-14-13(15(18)19)4-3-9-16-14/h3-10H,1-2H3,(H,16,17)(H,18,19)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)O
• Alternate CAS: 55285-34-2
• PubChem CID: 1174129

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Phenylpropanes Cumenes Aniline and substituted anilines Aminopyridines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids Secondary amines Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cumene - Phenylpropane - Pyridine carboxylic acid - Aniline or substituted anilines - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 256.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 256.121 Da
• Monoisotopic Mass: 256.121 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 299.000
• 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