CT-32228 , CAS No.521064-34-6

CAS: 521064-34-6 Cat. No.: C929505 Fórmula: C₁₆H₁₃BrClN₅ Peso molecular: 390.700 Número CE: 824-594-3

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C=C(C=C1)Cl)C2=NC(=NC(=N2)NC3=CC=C(C=C3)Br)N
• IUPAC Name: 2-N-(4-bromophenyl)-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
• InChIKey: NUPGPJBRKLLVNK-UHFFFAOYSA-N
• INCHI: 1S/C16H13BrClN5/c1-9-2-5-11(18)8-13(9)14-21-15(19)23-16(22-14)20-12-6-3-10(17)4-7-12/h2-8H,1H3,(H3,19,20,21,22,23)
• Peso molecular: 390.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: Aniline and substituted anilines Toluenes Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - Aniline or substituted anilines - Bromobenzene - Chlorobenzene - Halobenzene - Toluene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organonitrogen compound - Primary amine - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 390.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 389.004 Da
• Monoisotopic Mass: 389.004 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 379.000
• 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