ChemSpider 2D Image | [4-{[4-(2-Fluorophenyl)-1-piperazinyl]sulfonyl}-1-oxo-2(1H)-isoquinolinyl]acetic acid | C21H20FN3O5S

[4-{[4-(2-Fluorophenyl)-1-piperazinyl]sulfonyl}-1-oxo-2(1H)-isoquinolinyl]acetic acid

  • Molecular FormulaC21H20FN3O5S
  • Average mass445.464 Da
  • Monoisotopic mass445.110779 Da
  • ChemSpider ID27444563

More details:

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

[4-{[4-(2-Fluorophenyl)-1-piperazinyl]sulfonyl}-1-oxo-2(1H)-isoquinolinyl]acetic acid [ACD/IUPAC Name]
[4-{[4-(2-Fluorphenyl)-1-piperazinyl]sulfonyl}-1-oxo-2(1H)-isochinolinyl]essigsäure [German] [ACD/IUPAC Name]
2(1H)-Isoquinolineacetic acid, 4-[[4-(2-fluorophenyl)-1-piperazinyl]sulfonyl]-1-oxo- [ACD/Index Name]
Acide [4-{[4-(2-fluorophényl)-1-pipérazinyl]sulfonyl}-1-oxo-2(1H)-isoquinoléinyl]acétique [French] [ACD/IUPAC Name]
[4-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}-1-oxoisoquinolin-2(1H)-yl]acetic acid
{4-[4-(2-FLUOROPHENYL)PIPERAZIN-1-YLSULFONYL]-1-OXOISOQUINOLIN-2-YL}ACETIC ACID
2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetic acid
685523-89-1 [RN]
MFCD03828554 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 688.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 370.1±34.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 111.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.54
    ACD/LogD (pH 7.4): -1.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 79.4±5.0 dyne/cm
    Molar Volume: 286.3±5.0 cm3

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