ChemSpider 2D Image | Methyl N-{[5-chloro-2-(ethylsulfanyl)-4-pyrimidinyl]carbonyl}-beta-alaninate | C11H14ClN3O3S

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

  • Molecular FormulaC11H14ClN3O3S
  • Average mass303.765 Da
  • Monoisotopic mass303.044434 Da
  • ChemSpider ID24758104

More details:

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

Methyl N-{[5-chloro-2-(ethylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninate [ACD/IUPAC Name]
Methyl-N-{[5-chlor-2-(ethylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{[5-Chloro-2-(éthylsulfanyl)-4-pyrimidinyl]carbonyl}-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[5-chloro-2-(ethylthio)-4-pyrimidinyl]carbonyl]-, methyl ester [ACD/Index Name]
1206106-66-2 [RN]
AGN-PC-086CX1
AKOS005136656
AS-871/43475415
MCULE-1000720012
methyl 3-({[5-chloro-2-(ethylsulfanyl)-4-pyrimidinyl]carbonyl}amino)propanoate
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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: 493.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.2±27.3 °C
    Index of Refraction: 1.569
    Molar Refractivity: 73.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.04
    ACD/KOC (pH 5.5): 181.36
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.03
    ACD/KOC (pH 7.4): 181.27
    Polar Surface Area: 106 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 60.0±5.0 dyne/cm
    Molar Volume: 223.4±5.0 cm3

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