hydrogen 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione chloride

• ChemBase ID: 288275
• Molecular Formular: C19H20ClN2O3S-
• Molecular Mass: 391.8917
• Monoisotopic Mass: 391.08831619
• SMILES: c1c(CC2SC(=O)NC2=O)ccc(c1)OCCc1ccc(cn1)CC.[Cl-]
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O.[Cl-]
• InChI: InChI=1S/C19H20N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1H/p-1
• InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione chloride
• IUPAC Traditional name: hydrogen pioglitazone chloride
• Synonyms: Pioglitazone hydrochloride

Database IDs

• CAS Number: 112529-15-4
• MDL Number: MFCD04975446
• PubChem SID: 180673806
• PubChem CID: 23137834

CALCULATED PROPERTIES

• Acid pKa: 6.657649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1840525
• LogD (pH = 7.4): 2.7427685
• Log P: 3.3282487
• Molar Refractivity: 97.3908 cm^3
• Polarizability: 37.941406 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%