WAY-310301 - 10mM in DMSO , CAS No.332921-97-8

CAS: 332921-97-8 Cat. No.: W423419 Molecular Weight: 326.37 PubChem CID: 820582

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

anti-inflammatory, COX inhibitory activities and ulcerogenic liability

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: 3.452
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 528767836
• Canonical Smiles: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=CC=CC=C3
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
• InChIKey: OZHHJZMKOWPQKG-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3S/c1-21-14-9-7-13(8-10-14)16-18-19-17(22-16)23-11-15(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=CC=CC=C3
• PubChem CID: 820582
• Molecular Weight: 326.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Alkylarylthioethers 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Thioether - Ether - Sulfenyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 326.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 326.073 Da
• Monoisotopic Mass: 326.073 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 382.000
• 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