ChemSpider 2D Image | Methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanoate | C23H20N2O9

Methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanoate

  • Molecular FormulaC23H20N2O9
  • Average mass468.413 Da
  • Monoisotopic mass468.116882 Da
  • ChemSpider ID29771088

More details:

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

1H-Pyrazole-5-propanoic acid, β-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl]-1-methyl-, methyl ester [ACD/Index Name]
3-[2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-4-oxo-4H-chromén-8-yl]-3-(1-méthyl-1H-pyrazol-5-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanoate [ACD/IUPAC Name]
Methyl-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanoat [German] [ACD/IUPAC Name]
1574401-62-9 [RN]
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(2-methylpyrazol-3-yl)propanoate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 754.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.8±3.0 kJ/mol
    Flash Point: 409.9±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 16.97
    ACD/KOC (pH 5.5): 244.86
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.14
    Polar Surface Area: 172 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 64.8±7.0 dyne/cm
    Molar Volume: 296.1±7.0 cm3

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