ChemSpider 2D Image | 4-({[5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)butanoic acid | C10H12ClN3O3S

4-({[5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)butanoic acid

  • Molecular FormulaC10H12ClN3O3S
  • Average mass289.739 Da
  • Monoisotopic mass289.028778 Da
  • ChemSpider ID24758870

More details:

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

4-({[5-Chlor-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)butansäure [German] [ACD/IUPAC Name]
4-({[5-Chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)butanoic acid [ACD/IUPAC Name]
Acide 4-({[5-chloro-2-(méthylsulfanyl)-4-pyrimidinyl]carbonyl}amino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[[5-chloro-2-(methylthio)-4-pyrimidinyl]carbonyl]amino]- [ACD/Index Name]
4-({[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}amino)butanoic acid
4-({[5-chloro-2-(methylthio)pyrimidin-4-yl]carbonyl}amino)butanoic acid
4-(5-chloro-2-(methylthio)pyrimidine-4-carboxamido)butanoic acid
4-[(5-chloro-2-methylthiopyrimidin-4-yl)carbonylamino]butanoic acid
4-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]formamido}butanoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 564.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.2±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.88
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 198.4±5.0 cm3

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