Hydroxysimazine - ≥95% , CAS No.2599-11-3

CAS: 2599-11-3 Cat. No.: H1047238 Summenformel: C₇H₁₃N₅O Molekulargewicht: 183.210 EG-Nummer: 803-612-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCNC1=NC(=NC(=O)N1)NCC
• IUPAC Name: 4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one
• InChIKey: YQIXRXMOJFQVBV-UHFFFAOYSA-N
• INCHI: 1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
• Molekulargewicht: 183.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-aliphatic s-triazines
• Alternative Parents: Triazinones Secondary alkylarylamines 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Triazinone - N-aliphatic s-triazine - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Secondary amine - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• External Descriptors: diamino-1,3,5-triazine - heteroaryl hydroxy compound

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 183.210 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 183.112 Da
• Monoisotopic Mass: 183.112 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 258.000
• 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