4-chloro-1H-furo[3,4-c]pyridin-3-one - ≥97% , CAS No.285991-64-2

CAS: 285991-64-2 Cat. No.: C679462 Peso molecular: 169.56 PubChem CID: 12163145

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Propiedades del producto

• ALogP: 1.2

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C(=NC=C2)Cl)C(=O)O1
• InChIKey: BTBJIUHKFHYPHT-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO2/c8-6-5-4(1-2-9-6)3-11-7(5)10/h1-2H,3H2
• Isómeros SMILES: C1C2=C(C(=NC=C2)Cl)C(=O)O1
• PubChem CID: 12163145
• Peso molecular: 169.56

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: 2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Lactone - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 169.560 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.993 Da
• Monoisotopic Mass: 168.993 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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