3-(Pyrrolidin-1-ylcarbonyl)quinolin-2-amine - ≥97% , CAS No.33543-42-9

CAS: 33543-42-9 Cat. No.: P1035286 PubChem CID: 4913081

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: C1CCN(C1)C(=O)C2=CC3=CC=CC=C3N=C2N
• IUPAC Name: (2-aminoquinolin-3-yl)-pyrrolidin-1-ylmethanone
• InChIKey: JEEJYJCZHYJMGA-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O/c15-13-11(14(18)17-7-3-4-8-17)9-10-5-1-2-6-12(10)16-13/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16)
• Isómeros SMILES: C1CCN(C1)C(=O)C2=CC3=CC=CC=C3N=C2N
• PubChem CID: 4913081

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Aminoquinolines and derivatives Pyridinecarboxylic acids and derivatives N-acylpyrrolidines Aminopyridines and derivatives Imidolactams Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Aminoquinoline - Pyridine carboxylic acid or derivatives - N-acylpyrrolidine - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 241.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 241.122 Da
• Monoisotopic Mass: 241.122 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• 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