Eskazine , CAS No.1250-26-6

CAS: 1250-26-6 Cat. No.: E991179 Molecular Weight: 444.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl
• IUPAC Name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
• InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
• INCHI: 1S/C21H24F3N3S.ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;/h2-3,5-8,15H,4,9-14H2,1H3;1H
• Molecular Weight: 444.000

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 N-methylpiperazines Benzenoids 1,4-thiazines Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic chloride salts Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - N-methylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Thioether - Organic nitrogen compound - Organic salt - Hydrochloride - Organic chloride salt - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - 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: 444.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 443.141 Da
• Monoisotopic Mass: 443.141 Da
• Topological Polar Surface Area: 35.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 510.000
• 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: 2

XLogP3