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| CAS No.: | 145350-09-0 |
|---|---|
| Name: | Pioglitazone N-Oxide |
| Molecular Structure: | |
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| Formula: | C19H20N2O4S |
| Molecular Weight: | 372.445 |
| Synonyms: | 2,4-Thiazolidinedione,5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, N-oxide;PioglitazoneN-oxide; |
| Density: | 1.329 g/cm3 |
| Melting Point: | 158-160 °C |
| Boiling Point: | 666.324 °C at 760 mmHg |
| Flash Point: | 356.78 °C |
| Appearance: | white solid |
| PSA: | 106.16000 |
| LogP: | 3.52190 |
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Specification
The Pioglitazone N-oxide, with the CAS registry number 145350-09-0, is also known as 5-[[4-[2-(5-Ethyl-2-pyridinyl]ethoxy]phenyl]methyl]-2,4-thiazolidinedione N-oxide. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C19H20N2O4S and formula weight is 372.44. What's more, its systematic name is called 5-{4-[2-(5-ethyl-1-oxidopyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione. This chemical which can be used as a metabolite of pioglitazone is white solid.
Physical properties of Pioglitazone N-oxide: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 3; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 74; (7)ACD/KOC (pH 7.4): 8; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.64; (12)Molar Refractivity: 101.045 cm3; (13)Molar Volume: 280.323 cm3; (14)Surface Tension: 52.785 dyne/cm; (15)Density: 1.329 g/cm3; (16)Melting Point: 158-160 °C; (17)Flash Point: 356.78 °C; (18)Enthalpy of Vaporization: 97.966 kJ/mol; (19)Boiling Point: 666.324 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)SC1Cc3ccc(OCCc2[n+]([O-])cc(cc2)CC)cc3
(2)InChI: InChI=1/C19H20N2O4S/c1-2-13-3-6-15(21(24)12-13)9-10-25-16-7-4-14(5-8-16)11-17-18(22)20-19(23)26-17/h3-8,12,17H,2,9-11H2,1H3,(H,20,22,23)
(3)InChIKey: YTKQAGFCVMHNHM-UHFFFAOYAB