ChemSpider 2D Image | Alisertib | C27H20ClFN4O4

Alisertib

  • Molecular FormulaC27H20ClFN4O4
  • Average mass518.924 Da
  • Monoisotopic mass518.115723 Da
  • ChemSpider ID24700147

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

1028486-01-2 [RN]
4-{[9-Chlor-7-(2-fluor-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxy-benzoic acid
4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-{[9-chloro-7-(2-fluoro-6-méthoxyphényl)-5H-pyrimido[5,4-d][2]benzazépin-2-yl]amino}-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
alisertib [French] [INN]
alisertib [Spanish] [INN]
Alisertib [INN] [USAN] [Wiki]
alisertibum [Latin] [INN]
Benzoic acid, 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9331 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 729.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 394.8±35.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 135.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 603.11
    ACD/KOC (pH 5.5): 1352.54
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 18.73
    ACD/KOC (pH 7.4): 42.00
    Polar Surface Area: 106 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 360.9±7.0 cm3

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