1-(4-Isopropylphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid , CAS No.477868-27-2

CAS: 477868-27-2 Cat. No.: I1007048 Peso molecular: 271.32 PubChem CID: 1489736

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)C(=CN1C2=CC=C(C=C2)C(C)C)C(=O)O
• IUPAC Name: 6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridine-3-carboxylic acid
• InChIKey: IRCOZPOADMDNRD-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO3/c1-10(2)12-4-6-13(7-5-12)17-9-14(16(19)20)15(18)8-11(17)3/h4-10H,1-3H3,(H,19,20)
• Isómeros SMILES: CC1=CC(=O)C(=CN1C2=CC=C(C=C2)C(C)C)C(=O)O
• PubChem CID: 1489736
• Peso molecular: 271.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Phenylpropanes Dihydropyridinecarboxylic acids and derivatives Cumenes Methylpyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cumene - Dihydropyridinecarboxylic acid derivative - Phenylpropane - Pyridine carboxylic acid - Dihydropyridine - Methylpyridine - Benzenoid - Monocyclic benzene moiety - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 271.310 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.121 Da
• Monoisotopic Mass: 271.121 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 468.000
• 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