ChemSpider 2D Image | 3-[(4aS,7aR)-4-(2-Hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid | C11H20N2O5S

3-[(4aS,7aR)-4-(2-Hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

  • Molecular FormulaC11H20N2O5S
  • Average mass292.352 Da
  • Monoisotopic mass292.109283 Da
  • ChemSpider ID29493830

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(4aS,7aR)-4-(2-Hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(4aS,7aR)-4-(2-Hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(4aS,7aR)-4-(2-hydroxyéthyl)-6,6-dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]propanoïque [French] [ACD/IUPAC Name]
Thieno[3,4-b]pyrazine-1(2H)-propanoic acid, hexahydro-4-(2-hydroxyethyl)-, 6,6-dioxide, (4aS,7aR)- [ACD/Index Name]
3-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 595.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 313.9±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 213.2±3.0 cm3

Click to predict properties on the Chemicalize site


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