ChemSpider 2D Image | 1-O-{[1-(1-Benzothiophen-2-yl)ethyl][hydroxy(imino)methyl]amino}-beta-D-glucopyranuronic acid | C17H20N2O8S

1-O-{[1-(1-Benzothiophen-2-yl)ethyl][hydroxy(imino)methyl]amino}-β-D-glucopyranuronic acid

  • Molecular FormulaC17H20N2O8S
  • Average mass412.414 Da
  • Monoisotopic mass412.094025 Da
  • ChemSpider ID35031816

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-O-{[1-(1-Benzothiophen-2-yl)ethyl][hydroxy(imino)methyl]amino}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{[1-(1-Benzothiophen-2-yl)ethyl][hydroxy(imino)methyl]amino}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{[1-(1-benzothiophén-2-yl)éthyl][hydroxy(imino)méthyl]amino}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[(1-benzo[b]thien-2-ylethyl)(hydroxyiminomethyl)amino]- [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
141056-63-5 [RN]
1-O-{[1-(1-Benzothiophen-2-yl)ethyl](carbamoyl)amino}-β-D-glucopyranuronic acid
Zileuton O-glucuronide

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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 689.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.0±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.43
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 238.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement