tert-butyl 3-formyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate - ≥97% , CAS No.1155846-83-5

CAS: 1155846-83-5 Cat. No.: T1004376 Peso molecular: 247.24 PubChem CID: 59529740

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: CC(C)(C)OC(=O)N1C2=C(C=CC=N2)C(=N1)C=O
• IUPAC Name: tert-butyl 3-formylpyrazolo[3,4-b]pyridine-1-carboxylate
• InChIKey: XKYBGNYQLOMUML-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O3/c1-12(2,3)18-11(17)15-10-8(5-4-6-13-10)9(7-16)14-15/h4-7H,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1C2=C(C=CC=N2)C(=N1)C=O
• PubChem CID: 59529740
• Peso molecular: 247.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Aryl-aldehydes Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyrazole-1-carboxylic acid or derivatives - Aryl-aldehyde - Pyridine - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
• 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: 247.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 247.096 Da
• Monoisotopic Mass: 247.096 Da
• Topological Polar Surface Area: 74.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 340.000
• 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