ChemSpider 2D Image | 4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphenyl)(2,2,3,3,4,4-~2~H_6_)butyl]amino}ethyl]-1,2-benzenediol | C18H17D6NO4

4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphenyl)(2,2,3,3,4,4-2H6)butyl]amino}ethyl]-1,2-benzenediol

  • Molecular FormulaC18H17D6NO4
  • Average mass323.417 Da
  • Monoisotopic mass323.200378 Da
  • ChemSpider ID58780725

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-[[4-(4-hydroxyphenyl)butyl-2,2,3,3,4,4-d6]amino]ethyl]- [ACD/Index Name]
4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphenyl)(2,2,3,3,4,4-2H6)butyl]amino}ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphényl)(2,2,3,3,4,4-2H6)butyl]amino}éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(1R)-1-Hydroxy-2-{[4-(4-hydroxyphenyl)(2,2,3,3,4,4-2H6)butyl]amino}ethyl]-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: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 195.1±20.7 °C
Index of Refraction: 1.632
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.96
Polar Surface Area: 93 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 251.3±3.0 cm3

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