ChemSpider 2D Image | 21(S)-Hydroxy Montelukast | C35H36ClNO4S

21(S)-Hydroxy Montelukast

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID9016602

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{1-[({(1R,3S)-1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-hydroxy-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}essigsäure [German] [ACD/IUPAC Name]
{1-[({(1R,3S)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-hydroxy-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid [ACD/IUPAC Name]
184763-29-9 [RN]
21(S)-Hydroxy Montelukast
Acide {1-[({(1R,3S)-1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-hydroxy-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfanyl)méthyl]cyclopropyl}acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1R,3S)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxy-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- [ACD/Index Name]
184763-26-6 [RN]
2-[1-[[(1R,3S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
21(R)-Hydroxy Montelukast
Montelukast M5a

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 787.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.2±3.0 kJ/mol
    Flash Point: 430.3±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 175.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 7879.57
    ACD/KOC (pH 5.5): 12572.03
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 125.96
    ACD/KOC (pH 7.4): 200.98
    Polar Surface Area: 116 Å2
    Polarizability: 69.5±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 459.0±3.0 cm3

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