ChemSpider 2D Image | 4-[(1R)-2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}-1-hydroxyethyl]-1,2-benzenediol | C18H21NO5

4-[(1R)-2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}-1-hydroxyethyl]-1,2-benzenediol

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID25035082

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1,2-Benzenediol, 4-[(1R)-2-[[2-(1,3-benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]- [ACD/Index Name]
4-[(1R)-2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}-1-hydroxyethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(1R)-2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}-1-hydroxyéthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(1R)-2-{[1-(1,3-Benzodioxol-5-yl)-2-propanyl]amino}-1-hydroxyethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.6±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.94
Polar Surface Area: 91 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 248.0±3.0 cm3

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