ChemSpider 2D Image | (2S)-2-({[(5R,6R)-6-Amino-5-hydroxy-1,3-cyclohexadien-1-yl]carbonyl}oxy)propanoic acid | C10H13NO5

(2S)-2-({[(5R,6R)-6-Amino-5-hydroxy-1,3-cyclohexadien-1-yl]carbonyl}oxy)propanoic acid

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID77411780

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-({[(5R,6R)-6-Amino-5-hydroxy-1,3-cyclohexadien-1-yl]carbonyl}oxy)propanoic acid [ACD/IUPAC Name]
(2S)-2-({[(5R,6R)-6-Amino-5-hydroxy-1,3-cyclohexadien-1-yl]carbonyl}oxy)propansäure [German] [ACD/IUPAC Name]
1,3-Cyclohexadiene-1-carboxylic acid, 6-amino-5-hydroxy-, (1S)-1-carboxyethyl ester, (5R,6R)- [ACD/Index Name]
Acide (2S)-2-({[(5R,6R)-6-amino-5-hydroxy-1,3-cyclohexadién-1-yl]carbonyl}oxy)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 161.2±3.0 cm3

Click to predict properties on the Chemicalize site


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