ChemSpider 2D Image | 6-[(2-{[5-Chloro-4-(2,3-dihydroxypropoxy)-2-methoxyphenyl]amino}-2-oxoethyl)sulfanyl]nicotinic acid | C18H19ClN2O7S

6-[(2-{[5-Chloro-4-(2,3-dihydroxypropoxy)-2-methoxyphenyl]amino}-2-oxoethyl)sulfanyl]nicotinic acid

  • Molecular FormulaC18H19ClN2O7S
  • Average mass442.871 Da
  • Monoisotopic mass442.060150 Da
  • ChemSpider ID29397836

More details:






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

3-Pyridinecarboxylic acid, 6-[[2-[[5-chloro-4-(2,3-dihydroxypropoxy)-2-methoxyphenyl]amino]-2-oxoethyl]thio]- [ACD/Index Name]
6-[(2-{[5-Chlor-4-(2,3-dihydroxypropoxy)-2-methoxyphenyl]amino}-2-oxoethyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
6-[(2-{[5-Chloro-4-(2,3-dihydroxypropoxy)-2-methoxyphenyl]amino}-2-oxoethyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
Acide 6-[(2-{[5-chloro-4-(2,3-dihydroxypropoxy)-2-méthoxyphényl]amino}-2-oxoéthyl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
10.1021/jm3014844

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 401.4±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 287.3±5.0 cm3

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