WAY-215718 - 10mM in DMSO , CAS No.128175-06-4

CAS: 128175-06-4 Cat. No.: W421134 Molecular Weight: 385.89 PubChem CID: 1024693

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

5-HT6 receptor antagonist

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.154
• HBD Count: 1
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 528767722
• Canonical Smiles: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)C(=O)CSC4=NC=CC=N4
• IUPAC Name: 1-(2-chlorophenothiazin-10-yl)-2-pyrimidin-2-ylsulfanylethanone
• InChIKey: KDFPXNBPAXGKTF-UHFFFAOYSA-N
• INCHI: 1S/C18H12ClN3OS2/c19-12-6-7-16-14(10-12)22(13-4-1-2-5-15(13)25-16)17(23)11-24-18-20-8-3-9-21-18/h1-10H,11H2
• Isomeric SMILES: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)C(=O)CSC4=NC=CC=N4
• PubChem CID: 1024693
• Molecular Weight: 385.89

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: Diarylthioethers Alkylarylthioethers Pyrimidines and pyrimidine derivatives 1,4-thiazines Aryl chlorides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Alkylarylthioether - Para-thiazine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Sulfenyl compound - Thioether - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 385.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 385.011 Da
• Monoisotopic Mass: 385.011 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 477.000
• 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