Antitumor agent-3 - ≥99% , CAS No.420126-30-3

CAS: 420126-30-3 Cat. No.: A1306314 Molecular Weight: 428.4

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC2=NC(=C(N2C=C1)C3=CSC(=N3)NC4=CC=C(C=C4)C(F)(F)F)C(F)(F)F
• IUPAC Name: 4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• InChIKey: KYPPJHVEENIEGO-UHFFFAOYSA-N
• INCHI: 1S/C18H10F6N4S/c19-17(20,21)10-4-6-11(7-5-10)25-16-26-12(9-29-16)14-15(18(22,23)24)27-13-3-1-2-8-28(13)14/h1-9H,(H,25,26)
• Molecular Weight: 428.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Imidazopyridines Imidazo[1,2-a]pyridines Aniline and substituted anilines 2,4-disubstituted thiazoles Pyridines and derivatives N-substituted imidazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Imidazo[1,2-a]pyridine - Imidazopyridine - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - N-substituted imidazole - Pyridine - 1,3-thiazol-2-amine - Azole - Imidazole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

Chemical and Physical Properties

• Molecular Weight: 428.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 428.053 Da
• Monoisotopic Mass: 428.053 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 566.000
• 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