ChemSpider 2D Image | Saroglitazar | C25H29NO4S


  • Molecular FormulaC25H29NO4S
  • Average mass439.567 Da
  • Monoisotopic mass439.181732 Da
  • ChemSpider ID32079086
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid [ACD/IUPAC Name]
(2S)-2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propansäure [German] [ACD/IUPAC Name]
495399-09-2 [RN]
Acide (2S)-2-éthoxy-3-[4-(2-{2-méthyl-5-[4-(méthylsulfanyl)phényl]-1H-pyrrol-1-yl}éthoxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethoxy-4-[2-[2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrol-1-yl]ethoxy]-, (αS)- [ACD/Index Name]
Saroglitazar [INN] [Wiki]
(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid that is (2<stereo>S</stereo>)-2-ethoxy-3-(<ital>p</ital>-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the <ital>p</ital>-ethoxy substituent has been replac ed by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1<element>H</element>-pyrrole. An agonist at the subtypes <greek>alpha</greek> and <greek>gamma</greek> of the peroxisome proliferator-activated receptor (PPAR) with predominant PPAR<greek>alpha</greek> activity, it is used in the treatment of type 2 diabetes. ChEBI CHEBI:134708

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 125.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 139.24
ACD/KOC (pH 5.5): 343.89
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 9.17
Polar Surface Area: 86 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 379.4±7.0 cm3

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