ChemSpider 2D Image | 4-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid | C14H19N3O7S

4-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid

  • Molecular FormulaC14H19N3O7S
  • Average mass373.382 Da
  • Monoisotopic mass373.094360 Da
  • ChemSpider ID29736172

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methyl-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
4-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
Acide 4-{[(4aS,7aR)-4-(carboxyméthyl)-6,6-dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]méthyl}-5-méthyl-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
Thieno[3,4-b]pyrazine-1(2H)-acetic acid, 4-[(3-carboxy-5-methyl-4-isoxazolyl)methyl]hexahydro-, 6,6-dioxide, (4aR,7aS)- [ACD/Index Name]
4-{[(4aS*,7aR*)-4-(carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methylisoxazole-3-carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 702.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.4±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -4.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 244.7±3.0 cm3

Click to predict properties on the Chemicalize site


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