Palatrigine , CAS No.98410-36-7

CAS: 98410-36-7 Cat. No.: P1001240 Formule: C₁₂H₁₃Cl₂N₅ Poids moléculaire: 298.170

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Type d'action

ACTIVATOR

Noms et identifiants

Sourires canoniques

CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N

IUPAC Name

6-(2,3-dichlorophenyl)-3-imino-2-propan-2-yl-1,2,4-triazin-5-amine

InChIKey

XJQJAFGEQVKYNF-UHFFFAOYSA-N

INCHI

1S/C12H13Cl2N5/c1-6(2)19-12(16)17-11(15)10(18-19)7-4-3-5-8(13)9(7)14/h3-6H,1-2H3,(H3,15,16,17)

Poids moléculaire

298.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Imidolactams Aryl chlorides 1,2,4-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Triazine - Imidolactam - 1,2,4-triazine - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Amine - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 298.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 297.055 Da
• Monoisotopic Mass: 297.055 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 432.000
• 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