4-ethylpiperazin-2-one - ≥97% , CAS No.155595-73-6

CAS: 155595-73-6 Cat. No.: E174537 分子式: C₆H₁₂N₂O 分子量: 128.175

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCN1CCNC(=O)C1
• IUPAC Name: 4-ethylpiperazin-2-one
• InChIKey: PEOVTXAOQZOBEY-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2O/c1-2-8-4-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9)
• 異性体SMILES: CCN1CCNC(=O)C1
• 分子量: 128.175
• Reaxy-Rn: 6643124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6643124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-alkylpiperazine - 1,4-diazinane - Piperazine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

化学的性質と物理的性質

• 分子量: 128.169 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.095 Da
• Monoisotopic Mass: 128.095 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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