ChemSpider 2D Image | 4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2-methyl-1(2H)-isoquinolinone | C17H24N2O3

4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2-methyl-1(2H)-isoquinolinone

  • Molecular FormulaC17H24N2O3
  • Average mass304.384 Da
  • Monoisotopic mass304.178680 Da
  • ChemSpider ID32809846

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Isoquinolinone, 4-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-2-methyl- [ACD/Index Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2-methyl-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-2-méthyl-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2-methyl-1(2H)-isoquinolinone [ACD/IUPAC Name]
85136-71-6 [RN]
tilisolol [INN]
UNII-QUF41MF56G

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 62 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 260.1±5.0 cm3

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