Tazofelone - ≥98% , CAS No.107902-67-0

CAS: 107902-67-0 Cat. No.: T412535 分子式: C₁₈H₂₇NO₂S 分子量: 321.48 PubChem CID: 68745

GRADE & PURITY ≥98%

Synonyms

4-THIAZOLIDINONE, 5-((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)METHYL)-, (+/-)- | F77494 | Tazofelone | 5-[[3,5-bis-(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-4-thiazolidinone | 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-4-thiazolidinone |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Tazofelone (LY-213829), a thiazolidinone, is an NSAID used for the treatment of inflammatory bowel disease.

Specifications

同義語

4-THIAZOLIDINONE, 5-((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)METHYL)-, (+/-)- | F77494 | Tazofelone | 5-[[3,5-bis-(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-4-thiazolidinone | 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-4-thiazolidinone |

仕様と純度

≥98%

生化学的・生理学的メカニズム

Tazofelone (LY-213829), a thiazolidinone, is an NSAID used for the treatment of inflammatory bowel disease.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 528769908
• カノニカル・スマイル: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2
• IUPAC Name: 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
• InChIKey: ILMMRHUILQOQGP-UHFFFAOYSA-N
• INCHI: 1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
• 異性体SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2
• PubChem CID: 68745
• 分子量: 321.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenols Thiazolidines Secondary carboxylic acid amides Lactams Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenol - Thiazolidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Thioether - Hemithioaminal - Dialkylthioether - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 321.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 321.176 Da
• Monoisotopic Mass: 321.176 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 386.000
• 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