ChemSpider 2D Image | Methyl N-{[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}-beta-alaninate | C10H12ClN3O3S

Methyl N-{[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninate

  • Molecular FormulaC10H12ClN3O3S
  • Average mass289.739 Da
  • Monoisotopic mass289.028778 Da
  • ChemSpider ID24758873

More details:

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

Methyl N-{[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninate [ACD/IUPAC Name]
Methyl-N-{[5-chlor-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{[5-Chloro-2-(méthylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[5-chloro-2-(methylthio)-4-pyrimidinyl]carbonyl]-, methyl ester [ACD/Index Name]
1100076-41-2 [RN]
methyl 3-(5-chloro-2-(methylthio)pyrimidine-4-carboxamido)propanoate
methyl 3-[(5-chloro-2-methylthiopyrimidin-4-yl)carbonylamino]propanoate
methyl 3-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]formamido}propanoate
methyl N-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}-β-alaninate
methyl N-{[5-chloro-2-(methylthio)pyrimidin-4-yl]carbonyl}-β-alaninate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 488.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 108.55
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.90
ACD/KOC (pH 7.4): 108.49
Polar Surface Area: 106 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 207.1±5.0 cm3

Click to predict properties on the Chemicalize site


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