5-(3-Pyridinyl-2,4,5,6-d4)-2-pyrrolidinone , CAS No.1020719-70-3

CAS: 1020719-70-3 Cat. No.: P1262660 Peso molecular: 166.21 Número EC: 806-390-6 PubChem CID: 45040121

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)NC1C2=CN=CC=C2
• IUPAC Name: 5-(2,4,5,6-tetradeuteriopyridin-3-yl)pyrrolidin-2-one
• InChIKey: FXFANIORDKRCCA-NMRLXUNGSA-N
• INCHI: 1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)/i1D,2D,5D,6D
• Isómeros SMILES: [2H]C1=C(C(=C(N=C1[2H])[2H])C2CCC(=O)N2)[2H]
• PubChem CID: 45040121
• Peso molecular: 166.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Pyrrolidine-2-ones Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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: 166.210 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.104 Da
• Monoisotopic Mass: 166.104 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1