ChemSpider 2D Image | (S)-ablukast | C28H34O8

(S)-ablukast

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID23148176
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-2-chromancarbonsäure [German] [ACD/IUPAC Name]
(2S)-6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-2-chromanecarboxylic acid [ACD/IUPAC Name]
(S)-ablukast
2H-1-Benzopyran-2-carboxylic acid, 6-acetyl-7-[[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy]-3,4-dihydro-, (2S)- [ACD/Index Name]
96686-71-4 [RN]
Acide (2S)-6-acétyl-7-{[5-(4-acétyl-3-hydroxy-2-propylphénoxy)pentyl]oxy}-2-chromanecarboxylique [French] [ACD/IUPAC Name]
(2S)-6-acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid
96566-25-5 [RN]
More...

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

5D02B11YGB [DBID]
UNII:5D02B11YGB [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 240.9±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 20.54
ACD/KOC (pH 5.5): 56.92
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 119 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 408.8±3.0 cm3

Click to predict properties on the Chemicalize site






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