Tetramethylol acetylenediurea - ≥98% , CAS No.5395-50-6

CAS: 5395-50-6 Cat. No.: T185086 Molecular Weight: 262.2 EC Number: 226-408-0 PubChem CID: 79372

GRADE & PURITY ≥98%

Synonyms

NSC67452 | NSC-67452 | s10410 | 2,4-DICHLOROPHENYL ACETIC ACID | Q27257006 | GROTAN TK6 | 1-mercapto-3-propanol | Benzene, 1-bromo-2-(methylthio)- | 2,5-Dioxo-1,3,4,6- tetrakis(hydroxymethyl)hexahydroimidazo[4,5-d]imidazole | Ethyl piperidine-1-propionate

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NSC67452 | NSC-67452 | s10410 | 2, 4-DICHLOROPHENYL ACETIC ACID | Q27257006 | GROTAN TK6 | 1-mercapto-3-propanol | Benzene, 1-bromo-2-(methylthio)- | 2, 5-Dioxo-1, 3, 4, 6- tetrakis(hydroxymethyl)hexahydroimidazo[4, 5-d]imidazole | Ethyl piperidine-1-propionate

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755369
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755369
• Canonical Smiles: C(N1C2C(N(C1=O)CO)N(C(=O)N2CO)CO)O
• IUPAC Name: 1,3,4,6-tetrakis(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
• InChIKey: UUGLSEIATNSHRI-UHFFFAOYSA-N
• INCHI: 1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2
• Isomeric SMILES: C(N1C2C(N(C1=O)CO)N(C(=O)N2CO)CO)O
• PubChem CID: 79372
• Molecular Weight: 262.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolidinones
• Alternative Parents: Ureas Azacyclic compounds Alkanolamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Imidazolidinone - Urea - Carbonic acid derivative - Azacycle - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone.
• 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: Air sensitive
• Melt Point(°C): 136 °C
• Molecular Weight: 262.220 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 262.091 Da
• Monoisotopic Mass: 262.091 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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