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

CAS: 3027-05-2 Cat. No.: N159765 Molecular Weight: 198.18 EC Number: 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

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

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488190195
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190195
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)N1CC(=O)N(CC1=O)C(=O)C
• Molecular Weight: 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
    • Class 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
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 103 °C
• Molecular Weight: 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

References

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]