tert-Butyl 4-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate - ≥95% , CAS No.945599-35-9

CAS: 945599-35-9 Cat. No.: T1040053 Molecular Weight: 345.14 PubChem CID: 66731818

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C2=NC=CC(=C2C=N1)I
• IUPAC Name: tert-butyl 4-iodopyrazolo[3,4-b]pyridine-1-carboxylate
• InChIKey: BDZNHHNQSQMWGF-UHFFFAOYSA-N
• INCHI: 1S/C11H12IN3O2/c1-11(2,3)17-10(16)15-9-7(6-14-15)8(12)4-5-13-9/h4-6H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C2=NC=CC(=C2C=N1)I
• PubChem CID: 66731818
• Molecular Weight: 345.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Pyridines and derivatives Aryl iodides Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyrazole-1-carboxylic acid or derivatives - Aryl halide - Aryl iodide - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 345.140 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 344.997 Da
• Monoisotopic Mass: 344.997 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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