Diacetamide - ≥97% , CAS No.625-77-4

CAS: 625-77-4 Cat. No.: D469464 Molecular Weight: 101.1

GRADE & PURITY ≥97%

Synonyms

M3GE4E3PRK | NCIOpen2_003809 | EINECS 210-910-1 | AKOS000121396 | AS-56342 | Bisacetylamine | DTXSID10211549 | QSPL 004 | DIACETAMIDE | N-Acetylacetamide | N-Acetyl-acetamide | NN-Diacetylamine | D97387 | Diacetamide, 97% | Diacetylamine | InChI=1/C4H7NO2

Storage

Room temperature

Specifications

Synonyms

M3GE4E3PRK | NCIOpen2_003809 | EINECS 210-910-1 | AKOS000121396 | AS-56342 | Bisacetylamine | DTXSID10211549 | QSPL 004 | DIACETAMIDE | N-Acetylacetamide | N-Acetyl-acetamide | NN-Diacetylamine | D97387 | Diacetamide, 97% | Diacetylamine | InChI=1/C4H7NO2

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(=O)C
• IUPAC Name: N-acetylacetamide
• InChIKey: ZSBDPRIWBYHIAF-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
• Isomeric SMILES: CC(=O)NC(=O)C
• WGK Germany: 3
• Molecular Weight: 101.1
• Reaxy-Rn: 1747662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747662&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid imides
          • Level6 N-unsubstituted carboxylic acid imides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid imides
• Direct Parent: N-unsubstituted carboxylic acid imides
• Alternative Parents: Dicarboximides Acetamides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetamide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-unsubstituted carboxylic acid imides. These are compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl).
• 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 222-223 °C (lit.)
• Melt Point(°C): 75.5-76.5 °C (lit.)
• Molecular Weight: 101.100 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 101.048 Da
• Monoisotopic Mass: 101.048 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 85.900
• 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