ChemSpider 2D Image | ? hydroxy montelukast | C35H36ClNO4S

? hydroxy montelukast

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID32698979

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

? hydroxy montelukast
{1-[({(1R)-1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}(hydroxy)essigsäure [German] [ACD/IUPAC Name]
{1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}(hydroxy)acetic acid [ACD/IUPAC Name]
Acide {1-[({(1R)-1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfanyl)méthyl]cyclopropyl}(hydroxy)acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-α-hydroxy- [ACD/Index Name]
2045402-27-3 [RN]
α HYDROXY MONTELUKAST

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

9N056L5XHB [DBID]
UNII:9N056L5XHB [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.3±32.9 °C
Index of Refraction: 1.694
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: 7.11
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 974.69
ACD/KOC (pH 5.5): 1206.04
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 34.41
ACD/KOC (pH 7.4): 42.58
Polar Surface Area: 116 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 456.3±3.0 cm3

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