ChemSpider 2D Image | Montelukast 1, 2-Diol | C35H36ClNO4S

Montelukast 1, 2-Diol

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID22547181

  • Double-bond stereo - Double-bond stereo

More details:

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

(1-{[(1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(1,2-dihydroxy-2-propanyl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)essigsäure [German] [ACD/IUPAC Name]
(1-{[(1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(1,2-dihydroxy-2-propanyl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid [ACD/IUPAC Name]
1-((((1R)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(2-(1,2-DIHYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETIC ACID
186352-97-6 [RN]
Acide (1-{[(1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(1,2-dihydroxy-2-propanyl)phényl]propyl)sulfanyl]méthyl}cyclopropyl)acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1,2-dihydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- [ACD/Index Name]
Montelukast 1, 2-Diol
(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
Montelukast 1,2-Diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PV596370Q4 [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: 796.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 435.5±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 175.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 5124.16
ACD/KOC (pH 5.5): 9239.06
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 81.92
ACD/KOC (pH 7.4): 147.70
Polar Surface Area: 116 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 458.3±3.0 cm3

Click to predict properties on the Chemicalize site


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