5-(Pyridin-4-yl)thiophene-2-carboxylic acid - ≥95% , CAS No.216867-32-2

CAS: 216867-32-2 Cat. No.: P1366065 Peso molecular: 205.24 Número EC: 834-519-6 PubChem CID: 21928576

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CN=CC=C1C2=CC=C(S2)C(=O)O
• IUPAC Name: 5-pyridin-4-ylthiophene-2-carboxylic acid
• InChIKey: OJOWGMLSJKRJNV-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO2S/c12-10(13)9-2-1-8(14-9)7-3-5-11-6-4-7/h1-6H,(H,12,13)
• Isómeros SMILES: C1=CN=CC=C1C2=CC=C(S2)C(=O)O
• PubChem CID: 21928576
• Peso molecular: 205.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: 2,5-disubstituted thiophenes Pyridines and derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,5-disubstituted thiophene - Pyridine - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears 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: 205.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.02 Da
• Monoisotopic Mass: 205.02 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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