1,5-Diacetyl-1,3,5-triazinane-2,4-dione - ≥98%(HPLC)(T) , CAS No.86320-44-7

CAS: 86320-44-7 Cat. No.: D404304 Molecular Weight: 199.17

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

MFCD00604438 | 1,3,5-Triazine-2,4(1H,3H)-dione, 1,5-diacetyldihydro- | 1,5-di-acetyl-2,4-dioxohexahydro-1,3,5-triazin | T73009 | DTXSID10235487 | AKOS037646515 | SCHEMBL60825 | LYPVKWMHGFMDPD-UHFFFAOYSA-N | D5634 | 1,5-diacetyl-1,3,5-triazinane-2,4-dione

Storage

Argon charged,Room temperature

Specifications

Synonyms

MFCD00604438 | 1, 3, 5-Triazine-2, 4(1H, 3H)-dione, 1, 5-diacetyldihydro- | 1, 5-di-acetyl-2, 4-dioxohexahydro-1, 3, 5-triazin | T73009 | DTXSID10235487 | AKOS037646515 | SCHEMBL60825 | LYPVKWMHGFMDPD-UHFFFAOYSA-N | D5634 | 1, 5-diacetyl-1, 3, 5-triazinane-2, 4-dione

Specifications & Purity

≥98%(HPLC)(T)

Storage

Argon charged, Room temperature

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Canonical Smiles: CC(=O)N1CN(C(=O)NC1=O)C(=O)C
• IUPAC Name: 1,5-diacetyl-1,3,5-triazinane-2,4-dione
• InChIKey: LYPVKWMHGFMDPD-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O4/c1-4(11)9-3-10(5(2)12)7(14)8-6(9)13/h3H2,1-2H3,(H,8,13,14)
• Isomeric SMILES: CC(=O)N1CN(C(=O)NC1=O)C(=O)C
• Molecular Weight: 199.17
• Reaxy-Rn: 883842
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=883842&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas
        • Level5 Ureides
          • Level6 N-acyl ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Ureides
• Direct Parent: N-acyl ureas
• Alternative Parents: 1,3,5-triazinanes Dicarboximides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl urea - 1,3,5-triazinane - Triazinane - Dicarboximide - Acetamide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 214 °C
• Molecular Weight: 199.160 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 199.059 Da
• Monoisotopic Mass: 199.059 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 295.000
• 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