(S)-3-Ethynyl-3-hydroxy-1-methylpyrrolidin-2-one - ≥95% , CAS No.1799615-79-4

CAS: 1799615-79-4 Cat. No.: S1250638 Peso molecular: 139.15

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: CN1CC[C@@](C1=O)(C#C)O
• IUPAC Name: (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• InChIKey: RKJOSOCBDGSTIJ-SSDOTTSWSA-N
• INCHI: 1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3/t7-/m1/s1
• Peso molecular: 139.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Ynones Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary alcohols Lactams Haloacetylenes and derivatives Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpyrrolidine - Ynone - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Tertiary carboxylic acid amide - Tertiary alcohol - Pyrrolidine - Lactam - Carboxamide group - Haloacetylene or derivatives - Acetylide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 139.150 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 215.000
• 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