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

CAS: 521064-34-6 Cat. No.: C929505 분자식: C₁₆H₁₃BrClN₅ 분자량: 390.700 EC 번호: 824-594-3

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: 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)
• 분자량: 390.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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