3,7-Dibromo-10-(2-ethylhexyl)-10H-phenothiazine , CAS No.264263-98-1

CAS: 264263-98-1 Cat. No.: D1228020 Molecular Weight: 469.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCC(CC)CN1C2=C(C=C(C=C2)Br)SC3=C1C=CC(=C3)Br
• IUPAC Name: 3,7-dibromo-10-(2-ethylhexyl)phenothiazine
• InChIKey: BKMNQLRBGNJKPI-UHFFFAOYSA-N
• INCHI: 1S/C20H23Br2NS/c1-3-5-6-14(4-2)13-23-17-9-7-15(21)11-19(17)24-20-12-16(22)8-10-18(20)23/h7-12,14H,3-6,13H2,1-2H3
• Molecular Weight: 469.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Benzenoids Aryl bromides 1,4-thiazines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Tertiary aliphatic/aromatic amine - Aryl thioether - Benzenoid - Para-thiazine - Aryl halide - Aryl bromide - Tertiary amine - Thioether - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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: 469.300 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 468.99 Da
• Monoisotopic Mass: 466.992 Da
• Topological Polar Surface Area: 28.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1