Perphenazine sulfoxide , CAS No.10078-25-8

CAS: 10078-25-8 Cat. No.: P1339020 Molecular Weight: 419.97 EC Number: 642-264-5 PubChem CID: 82341

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl)CCO
• IUPAC Name: 2-[4-[3-(2-chloro-5-oxophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
• InChIKey: WXJXTMQMAOYROI-UHFFFAOYSA-N
• INCHI: 1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
• Isomeric SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl)CCO
• PubChem CID: 82341
• Molecular Weight: 419.97

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 N-alkylpiperazines Benzenoids Aryl chlorides 1,4-thiazines Trialkylamines Sulfoxides 1,2-aminoalcohols Sulfinyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Para-thiazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Sulfoxide - 1,2-aminoalcohol - Azacycle - Sulfinyl compound - Alkanolamine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alcohol - Amine - Primary alcohol - Organopnictogen compound - Organic oxide - Organic oxygen compound - 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: 420.000 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 419.143 Da
• Monoisotopic Mass: 419.143 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 532.000
• 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