ChemSpider 2D Image | 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One | C21H26N2O4

8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID26328425
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2H-1,4-Benzoxazin-3(4H)-one, 8-[(1R)-2-[[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino]-1-hydroxyethyl]-5-hydroxy- [ACD/Index Name]
5-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)-2-propanyl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
5-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)-2-propanyl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
5-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-méthyl-1-(2-méthylphényl)-2-propanyl]amino}éthyl]-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One
P0G

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 14.34
Polar Surface Area: 91 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 301.2±3.0 cm3

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