ChemSpider 2D Image | 4-(Benzylamino)-2-(methylthio)pyrimidine-5-carboxylic acid | C13H13N3O2S

4-(Benzylamino)-2-(methylthio)pyrimidine-5-carboxylic acid

  • Molecular FormulaC13H13N3O2S
  • Average mass275.326 Da
  • Monoisotopic mass275.072845 Da
  • ChemSpider ID24598124

More details:

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

4-(Benzylamino)-2-(methylsulfanyl)-5-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
4-(Benzylamino)-2-(methylsulfanyl)-5-pyrimidinecarboxylic acid [ACD/IUPAC Name]
4-(Benzylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
4-(Benzylamino)-2-(methylthio)pyrimidine-5-carboxylic acid
5-pyrimidinecarboxylic acid, 2-(methylthio)-4-[(phenylmethyl)amino]- [ACD/Index Name]
686267-34-5 [RN]
Acide 4-(benzylamino)-2-(méthylsulfanyl)-5-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
[686267-34-5] [RN]
4-(benzylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
6-(benzylimino)-2-(methylthio)-1,6-dihydropyrimidine-5-carboxylic acid
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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: 502.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 257.6±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 74.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 2.78
    ACD/KOC (pH 5.5): 12.28
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 4.58
    Polar Surface Area: 100 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 73.7±5.0 dyne/cm
    Molar Volume: 200.7±5.0 cm3

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