Diethadione - ≥98% , CAS No.702-54-5

CAS: 702-54-5 Cat. No.: D1066500 Molecular Weight: 171.190 EC Number: EINECS211-867-1

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC1(COC(=O)NC1=O)CC
• IUPAC Name: 5,5-diethyl-1,3-oxazinane-2,4-dione
• InChIKey: ORTYMGHCFWKXHO-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)
• Molecular Weight: 171.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass 1,3-oxazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: 1,3-oxazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-oxazinanes
• Alternative Parents: Dicarboximides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-oxazinane - Dicarboximide - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-oxazinanes. These are compounds contain an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 3, respectively.
• 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

• Molecular Weight: 171.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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. Yunkai Sun, Xiaoxia Wu, Pei Zuo, Zhao Liu, Xuepei Miao, Jian Liu, Hairuo Wen.  (2024)  Synthesis and mutagenic risk of avanafil's potential genotoxic impurities.  RSC Advances,  14  (30): (21432-21438).  [PMID:38979469] [10.1039/D4RA02345E]