(S)-1-(5-Nitropyridine-2-yl)pyrrolidine-3-ol - ≥95% , CAS No.1233859-93-2

CAS: 1233859-93-2 Cat. No.: S972131 Peso molecular: 209.205 PubChem CID: 53255564

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CC1O)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (3S)-1-(5-nitropyridin-2-yl)pyrrolidin-3-ol
• InChIKey: USIKCAKKNZHNLC-QMMMGPOBSA-N
• INCHI: 1S/C9H11N3O3/c13-8-3-4-11(6-8)9-2-1-7(5-10-9)12(14)15/h1-2,5,8,13H,3-4,6H2/t8-/m0/s1
• Isómeros SMILES: C1CN(C[C@H]1O)C2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 53255564
• Peso molecular: 209.205

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives Imidolactams Pyrrolidines Heteroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Pyrrolidine - Heteroaromatic compound - Secondary alcohol - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Alcohol - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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: 209.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.08 Da
• Monoisotopic Mass: 209.08 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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