ChemSpider 2D Image | 8-Chloro-1,3-bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione | C7HD6ClN4O2

8-Chloro-1,3-bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC7HD6ClN4O2
  • Average mass220.646 Da
  • Monoisotopic mass220.063416 Da
  • ChemSpider ID48058236

  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-di(methyl-d3)- [ACD/Index Name]
8-Chlor-1,3-bis[(2H3)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Chloro-1,3-bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Chloro-1,3-bis[(2H3)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1346598-95-5 [RN]
8-chloro-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
8-chlorotheophylline-d6

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 455.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.0±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 36.14
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.11
    Polar Surface Area: 69 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 134.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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