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Home> Encyclopedia > Hot Product Listed 2   > 2,4-Thiazolidinedione,5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-
6591-29-3 structure

2,4-Thiazolidinedione,5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-

Iupac Name:[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
CAS No.:6591-29-3
Molecular Weight:322.485
Molecular Formula:C7H4F3NO2 (isomer)
Names and Identifiers
Synonyms

062h444 2,4-thiazolidinedione, 5-((4-(2-(5-(1-hydroxyethyl)-2-pyridinyl)ethoxy)phenyl)methyl)- 2,4-thiazolidinedione, 5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridinyl]ethoxy]phenyl]methyl]- 5-(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione 5-[(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione 5-[[4-[2-[5-(1-HYDROXYETHYL)-2-PYRIDINYL]ETHOXY] PHENYL]METHYL]-2,4-THIAZOLIDINEDIONE 5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-2,4-thiazolidinedione 5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridyl]ethoxy]phenyl]methyl]thiazolidine-2,4-dione 5-[[4-[2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 5-[4-[2-[5-(1-hydroxyethyl)-2-pyridyl]ethoxy]benzyl]-2,4-thiazolidinedione A1-01710 AC1N5NL9 AKOS015856344 AN-31397 c-35591 chebi:82937 CHEMBL1267 CTK8D3795 DTXSID30399914 FT-0643388 hydroxy pioglitazone (m-iv metabolite) hydroxy pioglitazone (m-iv) Hydroxy Pioglitazone Solution, 100ppm hydroxy pioglitazone-d4 (m-iv) (deuterated) hydroxypioglitazone I14-41525 J-008187 min-102 OXVFDZYQLGRLCD-UHFFFAOYSA-N Pioglitazone Impurity 18 Pioglitazone M4 Metabolite Pioglitazone, hydroxy M-IV RTC-071626 SCHEMBL4098326 TC-071626 u-91322 ZINC01482947

Inchi
InChI=1S/C16H22N2OS2/c1-3-17(4-2)16(20)21-12-15(19)18-10-9-13-7-5-6-8-14(13)11-18/h5-8H,3-4,9-12H2,1-2H3
InChkey
TVJBBZVNSRFHBE-UHFFFAOYSA-N
Canonical Smiles
CCN(CC)C(=S)SCC(=O)N1CCC2=CC=CC=C2C1
Properties
Appearance
Off-White Solid
Boiling Point
401.2°Cat760mmHg
Refractive Index
1.615
Flash Point
129.7°C
Safety and Handling
Specification

The CAS register number of Hydroxypioglitazone is 146062-44-4. It also can be called as 2,4-Thiazolidinedione,5-[[4-[2-[5-(1-hydroxyethyl)-2-pyridinyl]ethoxy]phenyl]methyl]- and the systematic name about this chemical is 5-(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione. It belongs to the following product categories, such as Various Metabolites and Impurities, Intermediates & Fine Chemicals, Metabolites & Impurities, Pharmaceuticals and so on. This chemical can be used as a metabolite of Pioglitazone.

Physical properties about Hydroxypioglitazone are: (1)ACD/LogP: 1.11; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.07; (4)ACD/BCF (pH 5.5): 2.88; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 66.87; (7)ACD/KOC (pH 7.4): 8.66; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 94.03Å2; (12)Index of Refraction: 1.628; (13)Molar Refractivity: 99.75 cm3; (14)Molar Volume: 281 cm3; (15)Polarizability: 39.54x10-24cm3; (16)Surface Tension: 60.8 dyne/cm; (17)Enthalpy of Vaporization: 97.63 kJ/mol; (18)Boiling Point: 627.6 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)C(O)C)cc3
(2)InChI: InChI=1/C19H20N2O4S/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/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
 (3)InChIKey: OXVFDZYQLGRLCD-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C19H20N2O4S/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/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
(5)Std. InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:322.485g/mol
  • Molecular Formula:C7H4F3NO2
  • Compound Is Canonicalized:True
  • Exact Mass:322.117
  • Monoisotopic Mass:322.117
  • Complexity:371
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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