N,N'-Diacetylglycine Anhydride - ≥98%(HPLC) , CAS No.3027-05-2

CAS: 3027-05-2 Cat. No.: N159765 Peso molecular: 198.18 Número EC: 664-262-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-503973 | STK955333 | InChI=1/C8H10N2O4/c1-5(11)9-3-8(14)10(6(2)12)4-7(9)13/h3-4H2,1-2H3 | N,N'-diacetyl-2,5-piperazinedione | Penbar | D72581 | SY051121 | 12B-033 | NaO-t-Bu | sodium;2-(2,4-dichlorophenoxy)acetate | AMY7026 | DTXSID90337231 | N,N'-Diace

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

J-503973 | STK955333 | InChI=1/C8H10N2O4/c1-5(11)9-3-8(14)10(6(2)12)4-7(9)13/h3-4H2, 1-2H3 | N, N'-diacetyl-2, 5-piperazinedione | Penbar | D72581 | SY051121 | 12B-033 | NaO-t-Bu | sodium;2-(2, 4-dichlorophenoxy)acetate | AMY7026 | DTXSID90337231 | N, N'-Diace

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488190195
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190195
• Sonrisas canónicas: CC(=O)N1CC(=O)N(CC1=O)C(=O)C
• IUPAC Name: 1,4-diacetylpiperazine-2,5-dione
• InChIKey: CBBKKVPJPRZOCM-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O4/c1-5(11)9-3-8(14)10(6(2)12)4-7(9)13/h3-4H2,1-2H3
• Isómeros SMILES: CC(=O)N1CC(=O)N(CC1=O)C(=O)C
• Peso molecular: 198.18
• Reaxy-Rn: 188115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=188115&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 2,5-dioxopiperazines N-substituted carboxylic acid imides Dicarboximides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Carboxylic acid imide - Dicarboximide - Acetamide - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Sensibilidad: Moisture Sensitive
• Punto de fusión (°C): 103 °C
• Peso molecular: 198.180 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 198.064 Da
• Monoisotopic Mass: 198.064 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 291.000
• 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

Referencias

1. Lu-Ping Chen, Zhen Zhang, Wang-Quan Zhang, Hai-Lin Cong, You-Qing Shen, Bing Yu.  (2023)  Alkyl Chain Modification is Used to Improve the Tumor Diagnosis and Treatment Performance of D-A-D Conjugated Small Molecules.  INTEGRATED FERROELECTRICS,      [PMID:] [10.1080/10584587.2023.2191514]