1-methylpyrrolidin-3-one;hydrochloride - ≥97% , CAS No.78635-85-5

CAS: 78635-85-5 Cat. No.: M677561 Número EC: 686-903-6 PubChem CID: 12619383

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN1CCC(=O)C1.Cl
• IUPAC Name: 1-methylpyrrolidin-3-one;hydrochloride
• InChIKey: CMLYAYLOSPXWCQ-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO.ClH/c1-6-3-2-5(7)4-6;/h2-4H2,1H3;1H
• Isómeros SMILES: CN1CCC(=O)C1.Cl
• CAS alternativo: 78635-85-5
• PubChem CID: 12619383

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-3-ones Trialkylamines Cyclic ketones Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 3-pyrrolidone - N-alkylpyrrolidine - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrochloride - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 135.590 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.045 Da
• Monoisotopic Mass: 135.045 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 90.100
• 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: 2

XLogP3