ChemSpider 2D Image | {(1S)-8-Ethyl-1-[(2,2,2-~2~H_3_)ethyl]-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl}acetic acid | C17H18D3NO3

{(1S)-8-Ethyl-1-[(2,2,2-2H3)ethyl]-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl}acetic acid

  • Molecular FormulaC17H18D3NO3
  • Average mass290.372 Da
  • Monoisotopic mass290.170959 Da
  • ChemSpider ID48060233

  • 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

{(1S)-8-Ethyl-1-[(2,2,2-2H3)ethyl]-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl}acetic acid [ACD/IUPAC Name]
{(1S)-8-Ethyl-1-[(2,2,2-2H3)ethyl]-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(1S)-8-éthyl-1-[(2,2,2-2H3)éthyl]-1,3,4,9-tétrahydropyrano[3,4-b]indol-1-yl}acétique [French] [ACD/IUPAC Name]
Pyrano[3,4-b]indole-1-acetic acid, 8-ethyl-1-(ethyl-2,2,2-d3)-1,3,4,9-tetrahydro-, (1S)- [ACD/Index Name]
1246818-32-5 [RN]
2-[(1S)-8-ethyl-1-(2,2,2-trideuterioethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 261.0±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 110.86
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 62 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 240.8±3.0 cm3

Click to predict properties on the Chemicalize site


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