ChemSpider 2D Image | (12bS)-2-(3-Butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C31H39N3O5

(12bS)-2-(3-Butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC31H39N3O5
  • Average mass533.659 Da
  • Monoisotopic mass533.289001 Da
  • ChemSpider ID17467368

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12bS)-2-(3-Butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12bS)-2-(3-Butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12bS)-2-(3-Butoxypropyl)-7-(2-éthoxy-3-méthoxyphényl)-12b-méthyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, 2-(3-butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-2,3,6,7,12,12b-hexahydro-12b-methyl-, (12bS)- [ACD/Index Name]
(12bS)-2-(3-butoxypropyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956999-76-1 [RN]
MolPort-002-527-689
STOCK1N-54944

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 730.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.6±3.0 kJ/mol
    Flash Point: 395.7±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 150.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 934.90
    ACD/KOC (pH 5.5): 4656.64
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 934.90
    ACD/KOC (pH 7.4): 4656.64
    Polar Surface Area: 84 Å2
    Polarizability: 59.8±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 425.7±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement