3-(2-aminoethyl)-1H-pyrrolo[2,3-b]pyridin-5-ol , CAS No.916895-89-1

CAS: 916895-89-1 Cat. No.: A1262116 Peso molecular: 177.2

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC2=C1C(=CN2)CCN)O
• IUPAC Name: 3-(2-aminoethyl)-1H-pyrrolo[2,3-b]pyridin-5-ol
• InChIKey: MAIBYZPMDIUQQD-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O/c10-2-1-6-4-11-9-8(6)3-7(13)5-12-9/h3-5,13H,1-2,10H2,(H,11,12)
• Peso molecular: 177.2

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: 2-arylethylamines Hydroxypyridines Aralkylamines Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - 2-arylethylamine - Hydroxypyridine - Aralkylamine - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - 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: 177.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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