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

CAS: 107902-67-0 Cat. No.: T412535 분자식: C₁₈H₂₇NO₂S 분자량: 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

개요

Information

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

Specifications

동의어

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 |

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 528769908
• 정식 스마일: 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)
• 이성체 SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2
• PubChem CID: 68745
• 분자량: 321.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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