Tazarotene Sulfoxide - ≥95% , CAS No.864841-56-5

CAS: 864841-56-5 Cat. No.: T929850 PubChem CID: 11682139

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)S(=O)CCC3(C)C
• IUPAC Name: ethyl 6-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
• InChIKey: BJSYAJPOMFRVOI-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO3S/c1-4-25-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-26(19)24/h6-7,9-10,13-14H,4,11-12H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)S(=O)CCC3(C)C
• PubChem CID: 11682139

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Thiochromanes Pyridinecarboxylic acids 1-benzothiopyrans Thiopyrans Benzenoids Heteroaromatic compounds Sulfoxides Carboxylic acid esters Sulfinyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tazarotene - Thiochromane - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 1-benzothiopyran - Benzothiopyran - Pyridine - Thiopyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Sulfoxide - Sulfinyl compound - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.
• 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: 367.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 367.124 Da
• Monoisotopic Mass: 367.124 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 617.000
• 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