ChemSpider 2D Image | (4R)-1-{4-Hydroxy-3-[(~2~H_3_)methyloxy]phenyl}-2-methyl-1,2,3,4-tetrahydro-4,6-isoquinolinediol | C17H16D3NO4

(4R)-1-{4-Hydroxy-3-[(2H3)methyloxy]phenyl}-2-methyl-1,2,3,4-tetrahydro-4,6-isoquinolinediol

  • Molecular FormulaC17H16D3NO4
  • Average mass304.355 Da
  • Monoisotopic mass304.150238 Da
  • ChemSpider ID58783781
  • defined stereocentres - 1 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(4R)-1-{4-Hydroxy-3-[(2H3)methyloxy]phenyl}-2-methyl-1,2,3,4-tetrahydro-4,6-isochinolindiol [German] [ACD/IUPAC Name]
(4R)-1-{4-Hydroxy-3-[(2H3)méthyloxy]phényl}-2-méthyl-1,2,3,4-tétrahydro-4,6-isoquinoléinediol [French] [ACD/IUPAC Name]
(4R)-1-{4-Hydroxy-3-[(2H3)methyloxy]phenyl}-2-methyl-1,2,3,4-tetrahydro-4,6-isoquinolinediol [ACD/IUPAC Name]
4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[4-hydroxy-3-(methyl-d3-oxy)phenyl]-2-methyl-, (4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.11
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 98.77
Polar Surface Area: 73 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 229.4±3.0 cm3

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