ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine | C21H25N3O2S

3-[2-(3,4-Dimethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID21524726

More details:

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

3-[2-(3,4-Dimethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imin [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)éthyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-4-imine [French] [ACD/IUPAC Name]
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine, 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro- [ACD/Index Name]
3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-imine
578753-40-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 332.50
    ACD/KOC (pH 5.5): 1810.26
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 674.56
    ACD/KOC (pH 7.4): 3672.54
    Polar Surface Area: 86 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 294.5±7.0 cm3

    Click to predict properties on the Chemicalize site


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