Ketopioglitazone - ≥95% , CAS No.146062-45-5

CAS: 146062-45-5 Cat. No.: K1364105 Molecular Weight: 370.42 PubChem CID: 5201446

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
• IUPAC Name: 5-[[4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• InChIKey: JMLKLMFMQRAJNI-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
• Isomeric SMILES: CC(=O)C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
• PubChem CID: 5201446
• Molecular Weight: 370.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aryl alkyl ketones Thiazolidinediones Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Dicarboximides Thiocarbamic acid derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Thiazolidinedione - Monocyclic benzene moiety - Pyridine - Dicarboximide - Heteroaromatic compound - Thiazolidine - Ketone - Thiocarbamic acid derivative - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

• Molecular Weight: 370.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 370.099 Da
• Monoisotopic Mass: 370.099 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 534.000
• 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