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

CAS: 521064-34-6 Cat. No.: C929505 分子式: C₁₆H₁₃BrClN₅ 分子量: 390.700 EC番号: 824-594-3

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: 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)
• 分子量: 390.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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