2,2,8-trimethyl-4H-(1,3)dioxino(4,5-c)pyridine-5-carbaldehyde - ≥97% , CAS No.6560-65-2

CAS: 6560-65-2 Cat. No.: T1048749 Peso molecular: 207.23 Número EC: 922-317-1 PubChem CID: 15619946

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC=C(C2=C1OC(OC2)(C)C)C=O
• IUPAC Name: 2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde
• InChIKey: PECKJUIKFHWAGE-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4-5H,6H2,1-3H3
• Isómeros SMILES: CC1=NC=C(C2=C1OC(OC2)(C)C)C=O
• PubChem CID: 15619946
• Peso molecular: 207.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: Methylpyridines Ketals Aryl-aldehydes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-pyridine carboxaldehyde - Aryl-aldehyde - Ketal - Methylpyridine - Heteroaromatic compound - Acetal - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde 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: 207.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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