1-(tert-Butyl)-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one - ≥97% , CAS No.1455358-06-1

CAS: 1455358-06-1 Cat. No.: T629318 Peso molecular: 190.25 PubChem CID: 89816066

GRADE & PURITY ≥97%

Synonyms

1-(1,1-Dimethylethyl)-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one | 1-tert-butyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(1, 1-Dimethylethyl)-1, 3-dihydro-2H-pyrrolo[2, 3-b]pyridin-2-one | 1-tert-butyl-1H, 2H, 3H-pyrrolo[2, 3-b]pyridin-2-one

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)N1C(=O)CC2=C1N=CC=C2
• IUPAC Name: 1-tert-butyl-3H-pyrrolo[2,3-b]pyridin-2-one
• InChIKey: YCMRNCFOTBJUGG-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O/c1-11(2,3)13-9(14)7-8-5-4-6-12-10(8)13/h4-6H,7H2,1-3H3
• Isómeros SMILES: CC(C)(C)N1C(=O)CC2=C1N=CC=C2
• PubChem CID: 89816066
• Peso molecular: 190.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Pyridines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyridine - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 190.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.111 Da
• Monoisotopic Mass: 190.111 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• 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