ChemSpider 2D Image | 3-[4-(2-Hydroxy-3-{[2-(~2~H_3_)methyl(~2~H_6_)-2-propanyl]amino}propoxy)phenyl]-7-methoxy-2-methyl-1(2H)-isoquinolinone | C24H21D9N2O4

3-[4-(2-Hydroxy-3-{[2-(2H3)methyl(2H6)-2-propanyl]amino}propoxy)phenyl]-7-methoxy-2-methyl-1(2H)-isoquinolinone

  • Molecular FormulaC24H21D9N2O4
  • Average mass419.561 Da
  • Monoisotopic mass419.277039 Da
  • ChemSpider ID107434736

  • Non-standard isotope - Non-standard isotope

More details:

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

1(2H)-Isoquinolinone, 3-[4-[3-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methyl- [ACD/Index Name]
3-[4-(2-Hydroxy-3-{[2-(2H3)methyl(2H6)-2-propanyl]amino}propoxy)phenyl]-7-methoxy-2-methyl-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
3-[4-(2-Hydroxy-3-{[2-(2H3)méthyl(2H6)-2-propanyl]amino}propoxy)phényl]-7-méthoxy-2-méthyl-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
3-[4-(2-Hydroxy-3-{[2-(2H3)methyl(2H6)-2-propanyl]amino}propoxy)phenyl]-7-methoxy-2-methyl-1(2H)-isoquinolinone [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.1±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 19.53
Polar Surface Area: 71 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 353.1±3.0 cm3

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