ChemSpider 2D Image | tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate | C16H18N2O3

tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID25076044

More details:

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

1198106-25-0 [RN]
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 3-(3-hydroxy-1-propyn-1-yl)-5-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-(3-hydroxy-1-propyn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(3-hydroxy-1-propin-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-1-carboxylat [German] [ACD/IUPAC Name]
3-(3-Hydroxy-1-propyn-1-yl)-5-méthyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD13563095 [MDL number]
tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
[1198106-25-0] [RN]
ST-8804
tert-Butyl 3-(3-hydroxyprop-1-ynyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 227.6±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.31
    ACD/KOC (pH 5.5): 507.73
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.39
    ACD/KOC (pH 7.4): 508.61
    Polar Surface Area: 64 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 251.6±7.0 cm3

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